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

C28H48O2 — CID 157388058

IUPAC(3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3,7,10,13-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@@H]1C=C2C[C@@](C)(O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCC(C)(C)O)CC[C@H]3[C@H]12
InChIInChI=1S/C28H48O2/c1-18(10-12-25(3,4)29)21-8-9-22-24-19(2)16-20-17-26(5,30)14-15-27(20,6)23(24)11-13-28(21,22)7/h16,18-19,21-24,29-30H,8-15,17H2,1-7H3/t18-,19-,21-,22+,23+,24+,26+,27+,28-/m1/s1
InChIKeyDTMPKNWVMGBOGB-YLNGHSKCSA-N
MW416.69 g/mol
LogP6.75
Rot. Bonds4

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

(3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3,7,10,13-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 157388058) has the molecular formula C28H48O2 and a molecular weight of 416.69 g/mol. Its IUPAC name is (3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3,7,10,13-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3,7,10,13-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID157388058
Molecular FormulaC28H48O2
Molecular Weight416.69 g/mol
Exact Mass416.37
IUPAC Name(3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3,7,10,13-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@@H]1C=C2C[C@@](C)(O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCC(C)(C)O)CC[C@H]3[C@H]12
InChIInChI=1S/C28H48O2/c1-18(10-12-25(3,4)29)21-8-9-22-24-19(2)16-20-17-26(5,30)14-15-27(20,6)23(24)11-13-28(21,22)7/h16,18-19,21-24,29-30H,8-15,17H2,1-7H3/t18-,19-,21-,22+,23+,24+,26+,27+,28-/m1/s1
InChIKeyDTMPKNWVMGBOGB-YLNGHSKCSA-N
XLogP6.75
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.69
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

(3S,7R,8S,10R,13R,17R)-3,7,10,13-tetramethyl-17-[(2R,5R)-6,6,6-trifluoro-5-methylhexan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 167027224
(3S,17R)-3,7,10,13-tetramethyl-17-(6,6,6-trifluoro-5-methylhexan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 142317945
(3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R)-1-(1-hydroxy-4,4-dimethylcyclohexyl)propan-2-yl]-3,7,10,13-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 158955124
(3S,10R,13R,17R)-17-(5-hydroxy-5-methyloctan-2-yl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 167213776
6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-methylheptane-1,3-diol
CID 138510830
(3S,8S,9S,10R,14S,17R)-17-[(2R)-5-hydroxy-5-methylhept-6-en-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 138510864
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-5-methyloct-7-en-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 86303163
(3R,6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-methylheptane-1,3-diol
CID 86304710
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-cyclobutyl-5-hydroxyhexan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 166972986
(3S,10R,13R,17R)-7,7-dideuterio-3,10,13-trimethyl-17-[(2R,5S)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]-2,4,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 176721059
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-5-methylnonan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 86303622
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-ethyl-6-hydroxyoctan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 138605784

Frequently Asked Questions

What is the IUPAC name of (3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3,7,10,13-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3,7,10,13-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 157388058) is (3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3,7,10,13-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3,7,10,13-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3,7,10,13-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is C[C@@H]1C=C2C[C@@](C)(O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCC(C)(C)O)CC[C@H]3[C@H]12.
What is the InChIKey of (3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3,7,10,13-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is DTMPKNWVMGBOGB-YLNGHSKCSA-N. The full InChI is InChI=1S/C28H48O2/c1-18(10-12-25(3,4)29)21-8-9-22-24-19(2)16-20-17-26(5,30)14-15-27(20,6)23(24)11-13-28(21,22)7/h16,18-19,21-24,29-30H,8-15,17H2,1-7H3/t18-,19-,21-,22+,23+,24+,26+,27+,28-/m1/s1.
What are the key properties of (3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3,7,10,13-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
(3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3,7,10,13-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 416.69 g/mol, XLogP of 6.75, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3,7,10,13-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 157388058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).