(3S,10R,13S,17E)-17-(1-fluoro-2-hydroxyethylidene)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-3-ol

C21H29FO2 — CID 59899122

IUPAC(3S,10R,13S,17E)-17-(1-fluoro-2-hydroxyethylidene)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CC[C@H](O)CC1=CCC1C2CC[C@]2(C)/C(=C(/F)CO)C=CC12
InChIInChI=1S/C21H29FO2/c1-20-9-7-14(24)11-13(20)3-4-15-16-5-6-18(19(22)12-23)21(16,2)10-8-17(15)20/h3,5-6,14-17,23-24H,4,7-12H2,1-2H3/b19-18+/t14-,15?,16?,17?,20-,21-/m0/s1
InChIKeyHZAKOZAJGITCEL-QYMNWDKISA-N
MW332.46 g/mol
LogP4.30
Rot. Bonds1

About (3S,10R,13S,17E)-17-(1-fluoro-2-hydroxyethylidene)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-3-ol

(3S,10R,13S,17E)-17-(1-fluoro-2-hydroxyethylidene)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 59899122) has the molecular formula C21H29FO2 and a molecular weight of 332.46 g/mol. Its IUPAC name is (3S,10R,13S,17E)-17-(1-fluoro-2-hydroxyethylidene)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,10R,13S,17E)-17-(1-fluoro-2-hydroxyethylidene)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-3-ol
PubChem CID59899122
Molecular FormulaC21H29FO2
Molecular Weight332.46 g/mol
Exact Mass332.22
IUPAC Name(3S,10R,13S,17E)-17-(1-fluoro-2-hydroxyethylidene)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CC[C@H](O)CC1=CCC1C2CC[C@]2(C)/C(=C(/F)CO)C=CC12
InChIInChI=1S/C21H29FO2/c1-20-9-7-14(24)11-13(20)3-4-15-16-5-6-18(19(22)12-23)21(16,2)10-8-17(15)20/h3,5-6,14-17,23-24H,4,7-12H2,1-2H3/b19-18+/t14-,15?,16?,17?,20-,21-/m0/s1
InChIKeyHZAKOZAJGITCEL-QYMNWDKISA-N
XLogP4.30
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.46
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,10R,13S,17E)-17-(1-fluoro-2-hydroxyethylidene)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

Ergosterol
CID 444679
7-Dehydrocholesterol
CID 439423
7Alpha-Hydroxycholesterol
CID 107722
7Beta-Hydroxycholesterol
CID 473141
7alpha,25-Dihydroxycholesterol
CID 11954197
Elocalcitol
CID 11396600
Ganoderol B
CID 13934286
7alpha,27-Dihydroxycholesterol
CID 440985
7-Dehydrodesmosterol
CID 440558
Dihydroergosterol
CID 5326970
5-Dehydroepisterol
CID 10894570
5-Dehydroavenasterol
CID 44263331

Frequently Asked Questions

What is the IUPAC name of (3S,10R,13S,17E)-17-(1-fluoro-2-hydroxyethylidene)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,10R,13S,17E)-17-(1-fluoro-2-hydroxyethylidene)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-3-ol (CID 59899122) is (3S,10R,13S,17E)-17-(1-fluoro-2-hydroxyethylidene)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,10R,13S,17E)-17-(1-fluoro-2-hydroxyethylidene)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,10R,13S,17E)-17-(1-fluoro-2-hydroxyethylidene)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-3-ol is C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@]2(C)/C(=C(/F)CO)C=CC12.
What is the InChIKey of (3S,10R,13S,17E)-17-(1-fluoro-2-hydroxyethylidene)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is HZAKOZAJGITCEL-QYMNWDKISA-N. The full InChI is InChI=1S/C21H29FO2/c1-20-9-7-14(24)11-13(20)3-4-15-16-5-6-18(19(22)12-23)21(16,2)10-8-17(15)20/h3,5-6,14-17,23-24H,4,7-12H2,1-2H3/b19-18+/t14-,15?,16?,17?,20-,21-/m0/s1.
What are the key properties of (3S,10R,13S,17E)-17-(1-fluoro-2-hydroxyethylidene)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-3-ol?
(3S,10R,13S,17E)-17-(1-fluoro-2-hydroxyethylidene)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 332.46 g/mol, XLogP of 4.30, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10R,13S,17E)-17-(1-fluoro-2-hydroxyethylidene)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 59899122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).