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Screening compounds

Triptonodiol

Also known as (1S,4aS,10aR)-5-hydroxy-1-(hydroxymethyl)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one

CAS 117456-87-8Formula C21H30O4Molar mass 346.47 g/mol
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Triptonodiol chemical structure, C21H30O4, CAS 117456-87-8
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
117456-87-8
Formula
C21H30O4
Molar mass
346.47 g/mol
HS code
291450
Category
Screening compounds

What is Triptonodiol?

Plain description, key identifiers and synonyms

Triptonodiol has been reported in Tripterygium wilfordii.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(1S,4aS,10aR)-5-hydroxy-1-(hydroxymethyl)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
CAS number
117456-87-8
Molecular formula
C21H30O4
InChIKey
XGRBHDJWRPUKMD-TYCQWZJGSA-N
InChI
InChI=1S/C21H30O4/c1-12(2)14-10-15(23)18-13(19(14)25-5)6-7-16-20(18,3)9-8-17(24)21(16,4)11-22/h10,12,16,22-23H,6-9,11H2,1-5H3/t16-,20+,21-/m1/s1
Canonical SMILES
COc1c(C(C)C)cc(O)c2c1CCC1C(C)(CO)C(=O)CCC21C
Isomeric SMILES
CC(C)C1=CC(=C2C(=C1OC)CC[C@@H]3[C@@]2(CCC(=O)[C@]3(C)CO)C)O

Synonyms

  • (1S,4aS,10aR)-5-hydroxy-1-(hydroxymethyl)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one

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
346.47 g/molcalc.
Exact mass
346.2144 Dacalc.
LogP (octanol/water)
3.71calc.
Topological polar surface area
66.76 Ųcalc.
Hydrogen bond donors
2calc.
Hydrogen bond acceptors
4calc.
Rotatable bonds
3calc.
Heavy atoms
25calc.
Rings
3calc.
Aromatic rings
1calc.
Fraction sp3 carbons
0.67calc.
Formal charge
0calc.
Stereocentres
3calc.
Lipinski rule of five
Passes (0 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, O=C1CCC2c3ccccc3CCC2C1

O=C1CCC2c3ccccc3CCC2C1

3 rings, 15 atoms.

16 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.

Triptonodiol suppliers

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Triptonodiol 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 Triptonodiol is traded under.

HS 2914.50Indicative HS code

Ketone-phenols and ketones with other oxygen function

World exports in 2024
$438M
+10.9% vs 2023, imports $420M
2019 to 2024
Top exporters
  1. China50.5%
  2. India * partner reported11.6%
  3. United States11.3%
Top importers
  1. United States20.8%
  2. Germany10.0%
  3. Netherlands8.6%

* Partner reported figures, a lower bound.

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

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

Frequently asked questions

Quick answers about Triptonodiol, based on the data on this page

What is Triptonodiol?

Triptonodiol has been reported in Tripterygium wilfordii.

What is the CAS number of Triptonodiol?

The CAS registry number of Triptonodiol is 117456-87-8.

What is the molecular formula and weight of Triptonodiol?

The molecular formula of Triptonodiol is C21H30O4 and its molar mass is 346.47 g/mol.

What is Triptonodiol used for?

Known uses and roles of Triptonodiol include building blocks in research and laboratory and screening compounds in research and laboratory.

Is Triptonodiol hazardous?

No GHS hazard classification for Triptonodiol 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 Triptonodiol?

Triptonodiol is usually classified under HS code 291450 (Ketone-phenols and ketones with other oxygen function). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Triptonodiol?

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

What is the price of Triptonodiol?

Suppliers quote Triptonodiol 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 Triptonodiol

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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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