(3R,6S)-17-[(E)-7-fluoro-6-methylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol

C27H45FO2 — CID 59110095

IUPAC(3R,6S)-17-[(E)-7-fluoro-6-methylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
SMILESC/C(=C\CCC(C)C1CCC2C3C[C@H](O)C4C[C@H](O)CCC4(C)C3CCC12C)CF
InChIInChI=1S/C27H45FO2/c1-17(16-28)6-5-7-18(2)21-8-9-22-20-15-25(30)24-14-19(29)10-12-27(24,4)23(20)11-13-26(21,22)3/h6,18-25,29-30H,5,7-16H2,1-4H3/b17-6+/t18?,19-,20?,21?,22?,23?,24?,25+,26?,27?/m1/s1
InChIKeyLUMTUGMVIZEEAZ-IUPMVTAKSA-N
MW420.65 g/mol
LogP6.31
Rot. Bonds5

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

(3R,6S)-17-[(E)-7-fluoro-6-methylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol (PubChem CID 59110095) has the molecular formula C27H45FO2 and a molecular weight of 420.65 g/mol. Its IUPAC name is (3R,6S)-17-[(E)-7-fluoro-6-methylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol.

Molecular Properties

Compound Name(3R,6S)-17-[(E)-7-fluoro-6-methylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
PubChem CID59110095
Molecular FormulaC27H45FO2
Molecular Weight420.65 g/mol
Exact Mass420.34
IUPAC Name(3R,6S)-17-[(E)-7-fluoro-6-methylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
SMILESC/C(=C\CCC(C)C1CCC2C3C[C@H](O)C4C[C@H](O)CCC4(C)C3CCC12C)CF
InChIInChI=1S/C27H45FO2/c1-17(16-28)6-5-7-18(2)21-8-9-22-20-15-25(30)24-14-19(29)10-12-27(24,4)23(20)11-13-26(21,22)3/h6,18-25,29-30H,5,7-16H2,1-4H3/b17-6+/t18?,19-,20?,21?,22?,23?,24?,25+,26?,27?/m1/s1
InChIKeyLUMTUGMVIZEEAZ-IUPMVTAKSA-N
XLogP6.31
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.65
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
CID 13083456
ethyl 6-[(3R,6S)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoate
CID 91409410
17-[(E)-7-fluoro-6-methylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 59110074
(3R,6S,9S,14S)-10,13-dimethyl-17-[(2R)-5-methylhex-5-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
CID 145050975
(3R,6S,7R,10R,13R)-10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol
CID 163071212
4-[(3R,5R,6S)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(fluoromethyl)pentanamide
CID 10202557
(4R)-4-[(3R,5R,6S,8S,9S,10R,13R,17R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 143500829
(4S)-4-[(3R,5S,6R,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 11036620
(4R)-4-[(5R,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 175255480
4-[(5R,10R,13R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 5318383
(4R)-4-[(3R,5R,6S,8S,9R,10R,13R,14R,17R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 42552774
(4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14R,17S)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 125124363

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-17-[(E)-7-fluoro-6-methylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol?
The IUPAC name of (3R,6S)-17-[(E)-7-fluoro-6-methylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol (CID 59110095) is (3R,6S)-17-[(E)-7-fluoro-6-methylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol.
What is the SMILES notation for (3R,6S)-17-[(E)-7-fluoro-6-methylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol?
The canonical SMILES for (3R,6S)-17-[(E)-7-fluoro-6-methylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol is C/C(=C\CCC(C)C1CCC2C3C[C@H](O)C4C[C@H](O)CCC4(C)C3CCC12C)CF.
What is the InChIKey of (3R,6S)-17-[(E)-7-fluoro-6-methylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol?
The InChIKey is LUMTUGMVIZEEAZ-IUPMVTAKSA-N. The full InChI is InChI=1S/C27H45FO2/c1-17(16-28)6-5-7-18(2)21-8-9-22-20-15-25(30)24-14-19(29)10-12-27(24,4)23(20)11-13-26(21,22)3/h6,18-25,29-30H,5,7-16H2,1-4H3/b17-6+/t18?,19-,20?,21?,22?,23?,24?,25+,26?,27?/m1/s1.
What are the key properties of (3R,6S)-17-[(E)-7-fluoro-6-methylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol?
(3R,6S)-17-[(E)-7-fluoro-6-methylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol has a molecular weight of 420.65 g/mol, XLogP of 6.31, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-17-[(E)-7-fluoro-6-methylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol is sourced from PubChem (CID 59110095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).