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Aliphatic and alicyclic building blocks

Vitamin D1

Also known as (22E)-9beta,10alpha-Ergosta-5,7,22-trien-3beta-ol--(3S,5Z,7E,22E)-9,10-secoergosta-5,7,10,22-tetraen-3-ol (1/1)

CAS 520-91-2Formula C56H88O2Molar mass 793.32 g/mol
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Vitamin D1 chemical structure, C56H88O2, CAS 520-91-2
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
520-91-2
Formula
C56H88O2
Molar mass
793.32 g/mol
HS code
290619
Category
Aliphatic and alicyclic building blocks

What is Vitamin D1?

Plain description, key identifiers and synonyms

Vitamin D1 is a chemical substance with the molecular formula C56H88O2 and a molar mass of 793.32 g/mol. Its CAS registry number is 520-91-2. The IUPAC name is (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol, (3S,9R,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol, (3S,9R,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CAS number
520-91-2 CAS number cross-checked
Molecular formula
C56H88O2
UNII
40F8SW6OW5
InChIKey
UOELMDIOCSFSEN-KQJGLNNASA-N
InChI
InChI=1S/2C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6;1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3;9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b8-7+;10-9+,23-12+,24-13-/t19-,20+,22-,24+,25-,26+,27+,28+;20-,22+,25-,26+,27-,28+/m00/s1
Canonical SMILES
C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)C=CC(C)C(C)C.CC(C)C(C)C=CC(C)C1CCC2C3=CC=C4CC(O)CCC4(C)C3CCC21C
Isomeric SMILES
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C.C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@@H]3C2=CC=C4[C@]3(CC[C@@H](C4)O)C)C

Synonyms

  • (22E)-9beta,10alpha-Ergosta-5,7,22-trien-3beta-ol--(3S,5Z,7E,22E)-9,10-secoergosta-5,7,10,22-tetraen-3-ol (1/1)

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
793.32 g/molcalc.
Exact mass
792.6784 Dacalc.
LogP (octanol/water)
14.97calc.
Topological polar surface area
40.46 Ųcalc.
Hydrogen bond donors
2calc.
Hydrogen bond acceptors
2calc.
Rotatable bonds
9calc.
Heavy atoms
58calc.
Rings
7calc.
Aromatic rings
0calc.
Fraction sp3 carbons
0.75calc.
Formal charge
0calc.
Stereocentres
14calc.
Components
2calc.
Lipinski rule of five
Fails (2 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, C1=C2CCCCC2C2CCC3CCCC3C2=C1

C1=C2CCCCC2C2CCC3CCCC3C2=C1

4 rings, 17 atoms.

78 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Vitamin D1 suppliers

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Vitamin D1 price

Indicative price range per kg from live supplier offers

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Uses and applications

What the substance is used for, by industry and function

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Vitamin D1 is traded under.

HS 2906.19Indicative HS code

Cyclanic, cyclenic or cycloterpenic, other

World exports in 2024
$613M
+18.7% vs 2023, imports $606M
2019 to 2024
Top exporters
  1. China34.2%
  2. India * partner reported10.1%
  3. Germany9.5%
Top importers
  1. United States19.8%
  2. Germany9.0%
  3. India * partner reported8.4%

* Partner reported figures, a lower bound.

Reported customs values in USD, not prices.Full trade data

The HS code shown for Vitamin D1 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Vitamin D1, based on the data on this page

What is Vitamin D1?

Vitamin D1 is a chemical substance with the molecular formula C56H88O2 and a molar mass of 793.32 g/mol. Its CAS registry number is 520-91-2.

What is the CAS number of Vitamin D1?

The CAS registry number of Vitamin D1 is 520-91-2.

What is the molecular formula and weight of Vitamin D1?

The molecular formula of Vitamin D1 is C56H88O2 and its molar mass is 793.32 g/mol.

What is Vitamin D1 used for?

Known uses and roles of Vitamin D1 include building blocks in research and laboratory.

Is Vitamin D1 hazardous?

No GHS hazard classification for Vitamin D1 is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of Vitamin D1?

Vitamin D1 is usually classified under HS code 290619 (Cyclanic, cyclenic or cycloterpenic, other). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Vitamin D1?

Post a free request on CompoundList and suppliers of Vitamin D1 will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Vitamin D1?

Suppliers quote Vitamin D1 on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

Practical guides that help when you source, ship or handle Vitamin D1

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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