(5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3,7-triol

C27H46O4 — CID 177434183

IUPAC(5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3,7-triol
SMILESCC(C)[C@H](O)C=C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4CC(O)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H46O4/c1-16(2)22(28)9-6-17(3)19-7-8-20-24-21(10-11-26(19,20)5)25(4)12-13-27(30,31)15-18(25)14-23(24)29/h6,9,16-24,28-31H,7-8,10-15H2,1-5H3/t17-,18+,19-,20+,21+,22-,23-,24+,25+,26-/m1/s1
InChIKeyZIGQRZLYIUEFLQ-CTGXEAEYSA-N
MW434.66 g/mol
LogP4.51
Rot. Bonds4

About (5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3,7-triol

(5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3,7-triol (PubChem CID 177434183) has the molecular formula C27H46O4 and a molecular weight of 434.66 g/mol. Its IUPAC name is (5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3,7-triol.

Molecular Properties

Compound Name(5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3,7-triol
PubChem CID177434183
Molecular FormulaC27H46O4
Molecular Weight434.66 g/mol
Exact Mass434.34
IUPAC Name(5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3,7-triol
SMILESCC(C)[C@H](O)C=C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4CC(O)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H46O4/c1-16(2)22(28)9-6-17(3)19-7-8-20-24-21(10-11-26(19,20)5)25(4)12-13-27(30,31)15-18(25)14-23(24)29/h6,9,16-24,28-31H,7-8,10-15H2,1-5H3/t17-,18+,19-,20+,21+,22-,23-,24+,25+,26-/m1/s1
InChIKeyZIGQRZLYIUEFLQ-CTGXEAEYSA-N
XLogP4.51
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.66
LogP ≤ 54.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3,7-triol with MolForge

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Related Compounds

(3S,5R,10S,13R,17R)-17-[(E)-5-ethyl-6-methylhept-3-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-3,7-diol
CID 158665513
(E,3R,6R)-6-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]-2-methylhept-4-en-3-ol
CID 10527284
(10S,13R)-7-hydroxy-17-(5-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 146158529
(8R,9S,10S,13S,14S)-3,3,7-trihydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 57493600
(5S,7R,10S,13R,17R)-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-7-ol
CID 142092230
(10S,13R)-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-7-ol
CID 142092235
(3S,5S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5,5-dimethylhexan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7-diol
CID 153313883
(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 90142459
(8R,9S,10S,13R,14S,17R)-7-hydroxy-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 69353423
(3S,5R,8R,9S,10S,13R,14S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162920764
10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 22267037
(8R,9S,10S,13R,14S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 21159878

Frequently Asked Questions

What is the IUPAC name of (5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3,7-triol?
The IUPAC name of (5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3,7-triol (CID 177434183) is (5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3,7-triol.
What is the SMILES notation for (5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3,7-triol?
The canonical SMILES for (5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3,7-triol is CC(C)[C@H](O)C=C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4CC(O)(O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3,7-triol?
The InChIKey is ZIGQRZLYIUEFLQ-CTGXEAEYSA-N. The full InChI is InChI=1S/C27H46O4/c1-16(2)22(28)9-6-17(3)19-7-8-20-24-21(10-11-26(19,20)5)25(4)12-13-27(30,31)15-18(25)14-23(24)29/h6,9,16-24,28-31H,7-8,10-15H2,1-5H3/t17-,18+,19-,20+,21+,22-,23-,24+,25+,26-/m1/s1.
What are the key properties of (5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3,7-triol?
(5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3,7-triol has a molecular weight of 434.66 g/mol, XLogP of 4.51, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3,7-triol is sourced from PubChem (CID 177434183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).