(8R,9R,10R,13S,14S)-4-(2-fluoroethynyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol

C21H31FO3 — CID 91419013

IUPAC(8R,9R,10R,13S,14S)-4-(2-fluoroethynyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol
SMILESC[C@]12CCC(O)C(C#CF)C1CC(O)[C@@H]1[C@H]2CC[C@]2(C)C(O)CC[C@@H]12
InChIInChI=1S/C21H31FO3/c1-20-9-6-16(23)12(7-10-22)15(20)11-17(24)19-13-3-4-18(25)21(13,2)8-5-14(19)20/h12-19,23-25H,3-6,8-9,11H2,1-2H3/t12?,13-,14+,15?,16?,17?,18?,19-,20+,21-/m0/s1
InChIKeyVVADXNVDQSFAQK-IPNJNSTGSA-N
MW350.47 g/mol
LogP2.88
Rot. Bonds

About (8R,9R,10R,13S,14S)-4-(2-fluoroethynyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol

(8R,9R,10R,13S,14S)-4-(2-fluoroethynyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol (PubChem CID 91419013) has the molecular formula C21H31FO3 and a molecular weight of 350.47 g/mol. Its IUPAC name is (8R,9R,10R,13S,14S)-4-(2-fluoroethynyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol.

Molecular Properties

Compound Name(8R,9R,10R,13S,14S)-4-(2-fluoroethynyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol
PubChem CID91419013
Molecular FormulaC21H31FO3
Molecular Weight350.47 g/mol
Exact Mass350.23
IUPAC Name(8R,9R,10R,13S,14S)-4-(2-fluoroethynyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol
SMILESC[C@]12CCC(O)C(C#CF)C1CC(O)[C@@H]1[C@H]2CC[C@]2(C)C(O)CC[C@@H]12
InChIInChI=1S/C21H31FO3/c1-20-9-6-16(23)12(7-10-22)15(20)11-17(24)19-13-3-4-18(25)21(13,2)8-5-14(19)20/h12-19,23-25H,3-6,8-9,11H2,1-2H3/t12?,13-,14+,15?,16?,17?,18?,19-,20+,21-/m0/s1
InChIKeyVVADXNVDQSFAQK-IPNJNSTGSA-N
XLogP2.88
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (8R,9R,10R,13S,14S)-4-(2-fluoroethynyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol with MolForge

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Related Compounds

[(8R,9R,10R,13S,14S)-4-(2-fluoroethynyl)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
CID 90709343
[(8R,9R,10R,13S,14S)-4-(2-fluoroethynyl)-7,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 90899832
(3S,5R,7S,8R,9S,10S,13S,14S,17S)-3-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-7,17-diol
CID 68999577
(3S,10S,13S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol
CID 24893786
(3R,6R,10R,13S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,7,17-tetrol
CID 161393007
(3S,6R,10R,13S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4,6,7,17-pentol
CID 157107707
(3R,5S,7S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,7,17-triol
CID 69002908
(1S,3aR,4S,5S,7aS)-4-bromo-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-1,5-diol
CID 11334157
6-methyltricyclo[4.4.0.02,7]decan-3-ol
CID 121218890
(8R,9R,10R,13S,14S)-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 70359451
(3S,6S,8R,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,17-triol
CID 151314110
(3S,5S,6S,10R,13S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,17-triol
CID 59890137

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13S,14S)-4-(2-fluoroethynyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol?
The IUPAC name of (8R,9R,10R,13S,14S)-4-(2-fluoroethynyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol (CID 91419013) is (8R,9R,10R,13S,14S)-4-(2-fluoroethynyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol.
What is the SMILES notation for (8R,9R,10R,13S,14S)-4-(2-fluoroethynyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol?
The canonical SMILES for (8R,9R,10R,13S,14S)-4-(2-fluoroethynyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol is C[C@]12CCC(O)C(C#CF)C1CC(O)[C@@H]1[C@H]2CC[C@]2(C)C(O)CC[C@@H]12.
What is the InChIKey of (8R,9R,10R,13S,14S)-4-(2-fluoroethynyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol?
The InChIKey is VVADXNVDQSFAQK-IPNJNSTGSA-N. The full InChI is InChI=1S/C21H31FO3/c1-20-9-6-16(23)12(7-10-22)15(20)11-17(24)19-13-3-4-18(25)21(13,2)8-5-14(19)20/h12-19,23-25H,3-6,8-9,11H2,1-2H3/t12?,13-,14+,15?,16?,17?,18?,19-,20+,21-/m0/s1.
What are the key properties of (8R,9R,10R,13S,14S)-4-(2-fluoroethynyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol?
(8R,9R,10R,13S,14S)-4-(2-fluoroethynyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol has a molecular weight of 350.47 g/mol, XLogP of 2.88, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10R,13S,14S)-4-(2-fluoroethynyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol is sourced from PubChem (CID 91419013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).