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Screening compounds

Gemini0097

Also known as Gemini 0097, Gemini-0097, (20R)-1alpha,25-dihydroxy-21-(3-hydroxy-3-trifluoromethyl-4,4,4-trifluoro-but-1-ynyl)-26,26,26,27,27,27-hexadeuterocholecalciferol

CAS 685141-23-5Formula C32H44F6O4Molar mass 606.69 g/mol
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Gemini0097 chemical structure, C32H44F6O4, CAS 685141-23-5
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
685141-23-5
Formula
C32H44F6O4
Molar mass
606.69 g/mol
HS code
290619
Category
Screening compounds

What is Gemini0097?

Plain description, key identifiers and synonyms

Gemini-0097 is a tetrol, an organofluorine compound, a hydroxycalciol, a member of D3 vitamins and a deuterated compound. It has a role as a vitamin D receptor agonist and an antineoplastic agent.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(6R)-1,1,1-trifluoro-2,10-dihydroxy-10-methyl-2-(trifluoromethyl)undec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CAS number
685141-23-5
Molecular formula
C32H44F6O4
InChIKey
VSOWXEHVBCDXAY-GEJQTTJQSA-N
InChI
InChI=1S/C32H44F6O4/c1-20-23(18-24(39)19-27(20)40)12-11-22-9-6-16-29(4)25(13-14-26(22)29)21(8-5-15-28(2,3)41)10-7-17-30(42,31(33,34)35)32(36,37)38/h11-12,21,24-27,39-42H,1,5-6,8-10,13-16,18-19H2,2-4H3/b22-11+,23-12-/t21-,24-,25-,26+,27+,29-/m1/s1
Canonical SMILES
C=C1C(=CC=C2CCCC3(C)C2CCC3C(CC#CC(O)(C(F)(F)F)C(F)(F)F)CCCC(C)(C)O)CC(O)CC1O
Isomeric SMILES
C[C@]12CCC/C(=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)/[C@@H]1CC[C@@H]2[C@H](CCCC(C)(C)O)CC#CC(C(F)(F)F)(C(F)(F)F)O

Synonyms

  • Gemini 0097
  • Gemini-0097
  • (20R)-1alpha,25-dihydroxy-21-(3-hydroxy-3-trifluoromethyl-4,4,4-trifluoro-but-1-ynyl)-26,26,26,27,27,27-hexadeuterocholecalciferol

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
606.69 g/molcalc.
Exact mass
606.3144 Dacalc.
LogP (octanol/water)
6.93calc.
Topological polar surface area
80.92 Ųcalc.
Hydrogen bond donors
4calc.
Hydrogen bond acceptors
4calc.
Rotatable bonds
7calc.
Heavy atoms
42calc.
Rings
3calc.
Aromatic rings
0calc.
Fraction sp3 carbons
0.75calc.
Formal charge
0calc.
Stereocentres
6calc.
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, C=C1CCCCC1=CC=C1CCCC2CCCC12

C=C1CCCCC1=CC=C1CCCC2CCCC12

3 rings, 18 atoms.

569 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.

Gemini0097 suppliers

Sponsored listings first, then the documented ranking: membership, verification, replies, completeness, freshness and ratings

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Gemini0097 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

Roles

  • agonist
  • antineoplastic agent
  • pharmaceutical
  • vitamin D receptor agonist

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 Gemini0097 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 Gemini0097 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Gemini0097, based on the data on this page

What is Gemini0097?

Gemini-0097 is a tetrol, an organofluorine compound, a hydroxycalciol, a member of D3 vitamins and a deuterated compound. It has a role as a vitamin D receptor agonist and an antineoplastic agent.

What is the CAS number of Gemini0097?

The CAS registry number of Gemini0097 is 685141-23-5.

What is the molecular formula and weight of Gemini0097?

The molecular formula of Gemini0097 is C32H44F6O4 and its molar mass is 606.69 g/mol.

What is Gemini0097 used for?

Known uses and roles of Gemini0097 include building blocks in research and laboratory, screening compounds in research and laboratory, agonist, antineoplastic agent, pharmaceutical and 1 more.

Is Gemini0097 hazardous?

No GHS hazard classification for Gemini0097 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 Gemini0097?

Gemini0097 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 Gemini0097?

Post a free request on CompoundList and suppliers of Gemini0097 will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Gemini0097?

Suppliers quote Gemini0097 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 Gemini0097

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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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