(3S,10R,13R,17R)-3-(fluoromethyl)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C26H43FO2 — CID 71509667

IUPAC(3S,10R,13R,17R)-3-(fluoromethyl)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC(CCC(C)(C)O)[C@H]1CCC2C3CC=C4C[C@](O)(CF)CC[C@@H]4C3CC[C@@]21C
InChIInChI=1S/C26H43FO2/c1-17(9-12-24(2,3)28)22-7-8-23-21-6-5-18-15-26(29,16-27)14-11-19(18)20(21)10-13-25(22,23)4/h5,17,19-23,28-29H,6-16H2,1-4H3/t17?,19-,20?,21?,22+,23?,25+,26-/m0/s1
InChIKeyXFCVNHIZSSOCSM-LQYLYQTISA-N
MW406.63 g/mol
LogP6.06
Rot. Bonds5

About (3S,10R,13R,17R)-3-(fluoromethyl)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,10R,13R,17R)-3-(fluoromethyl)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 71509667) has the molecular formula C26H43FO2 and a molecular weight of 406.63 g/mol. Its IUPAC name is (3S,10R,13R,17R)-3-(fluoromethyl)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,10R,13R,17R)-3-(fluoromethyl)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID71509667
Molecular FormulaC26H43FO2
Molecular Weight406.63 g/mol
Exact Mass406.32
IUPAC Name(3S,10R,13R,17R)-3-(fluoromethyl)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC(CCC(C)(C)O)[C@H]1CCC2C3CC=C4C[C@](O)(CF)CC[C@@H]4C3CC[C@@]21C
InChIInChI=1S/C26H43FO2/c1-17(9-12-24(2,3)28)22-7-8-23-21-6-5-18-15-26(29,16-27)14-11-19(18)20(21)10-13-25(22,23)4/h5,17,19-23,28-29H,6-16H2,1-4H3/t17?,19-,20?,21?,22+,23?,25+,26-/m0/s1
InChIKeyXFCVNHIZSSOCSM-LQYLYQTISA-N
XLogP6.06
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.63
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,10R,13R,17R)-3-(fluoromethyl)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

3-(2-chloroethynyl)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 78092011
(3S,10R,13R,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 71509965
(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6,6-dimethylheptan-2-yl]-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134452063
(3S,8R,10R,13R,14S,17R)-3-ethyl-17-[(2R)-5-hydroxy-6,6-dimethylheptan-2-yl]-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 149311307
lithium;carbanide;(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;methyl (4R)-4-[(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;oxolane
CID 163476770
(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R,6R)-6-hydroxyoctan-2-yl]-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134452043
(3S,8R,9S,10R,13S,14S,17S)-3-ethyl-17-(1-hydroxyethyl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134452096
(3S,10R,13R,17R)-3-ethenyl-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-3-(fluoromethyl)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;2-[(3S,10R,13S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methylhexane-2,5-diol;(3S,10R,13R,17R)-3-(2-hydroxyethyl)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-(5-hydroxy-5-methylhexan-2-yl)-3,13-dimethyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-3-(trifluoromethyl)-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 160813703
(3S,8R,9S,10R,13R,14S,17R)-17-[(2R,6S)-4-(benzenesulfonyl)-7,7,7-trifluoro-6-hydroxy-6-methylheptan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-13-methyl-17-[(2R,6S)-7,7,7-trifluoro-6-hydroxy-6-methylheptan-2-yl]-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163605336
(3R,5S,10S,13R,17R)-3-(fluoromethyl)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 89434221
(3S)-17-[(2R)-4-(benzenesulfonyl)-6-hydroxy-7,7-dimethyloctan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 170252562
(3S,9S,10R,13R,14S,17R)-17-[(2R,6S)-4-(benzenesulfonyl)-7,7,7-trifluoro-6-hydroxyheptan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163496647

Frequently Asked Questions

What is the IUPAC name of (3S,10R,13R,17R)-3-(fluoromethyl)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,10R,13R,17R)-3-(fluoromethyl)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 71509667) is (3S,10R,13R,17R)-3-(fluoromethyl)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,10R,13R,17R)-3-(fluoromethyl)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,10R,13R,17R)-3-(fluoromethyl)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is CC(CCC(C)(C)O)[C@H]1CCC2C3CC=C4C[C@](O)(CF)CC[C@@H]4C3CC[C@@]21C.
What is the InChIKey of (3S,10R,13R,17R)-3-(fluoromethyl)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is XFCVNHIZSSOCSM-LQYLYQTISA-N. The full InChI is InChI=1S/C26H43FO2/c1-17(9-12-24(2,3)28)22-7-8-23-21-6-5-18-15-26(29,16-27)14-11-19(18)20(21)10-13-25(22,23)4/h5,17,19-23,28-29H,6-16H2,1-4H3/t17?,19-,20?,21?,22+,23?,25+,26-/m0/s1.
What are the key properties of (3S,10R,13R,17R)-3-(fluoromethyl)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,10R,13R,17R)-3-(fluoromethyl)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 406.63 g/mol, XLogP of 6.06, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10R,13R,17R)-3-(fluoromethyl)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 71509667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).