(3S,5S,8R,9S,10S,13S,14S)-17-[(1S)-1-[2-[(3R)-4-hydroxy-3-methylbutyl]-1,3-dioxolan-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C29H48O4 — CID 59052578

IUPAC(3S,5S,8R,9S,10S,13S,14S)-17-[(1S)-1-[2-[(3R)-4-hydroxy-3-methylbutyl]-1,3-dioxolan-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@@H](CO)CCC1([C@@H](C)C2=CC[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)OCCO1
InChIInChI=1S/C29H48O4/c1-19(18-30)9-14-29(32-15-16-33-29)20(2)24-7-8-25-23-6-5-21-17-22(31)10-12-27(21,3)26(23)11-13-28(24,25)4/h7,19-23,25-26,30-31H,5-6,8-18H2,1-4H3/t19-,20+,21+,22+,23+,25+,26+,27+,28-/m1/s1
InChIKeyLPQULOJHJSZIBE-DABNFLOZSA-N
MW460.70 g/mol
LogP5.71
Rot. Bonds6

About (3S,5S,8R,9S,10S,13S,14S)-17-[(1S)-1-[2-[(3R)-4-hydroxy-3-methylbutyl]-1,3-dioxolan-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,5S,8R,9S,10S,13S,14S)-17-[(1S)-1-[2-[(3R)-4-hydroxy-3-methylbutyl]-1,3-dioxolan-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 59052578) has the molecular formula C29H48O4 and a molecular weight of 460.70 g/mol. Its IUPAC name is (3S,5S,8R,9S,10S,13S,14S)-17-[(1S)-1-[2-[(3R)-4-hydroxy-3-methylbutyl]-1,3-dioxolan-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,5S,8R,9S,10S,13S,14S)-17-[(1S)-1-[2-[(3R)-4-hydroxy-3-methylbutyl]-1,3-dioxolan-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID59052578
Molecular FormulaC29H48O4
Molecular Weight460.70 g/mol
Exact Mass460.36
IUPAC Name(3S,5S,8R,9S,10S,13S,14S)-17-[(1S)-1-[2-[(3R)-4-hydroxy-3-methylbutyl]-1,3-dioxolan-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@@H](CO)CCC1([C@@H](C)C2=CC[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)OCCO1
InChIInChI=1S/C29H48O4/c1-19(18-30)9-14-29(32-15-16-33-29)20(2)24-7-8-25-23-6-5-21-17-22(31)10-12-27(21,3)26(23)11-13-28(24,25)4/h7,19-23,25-26,30-31H,5-6,8-18H2,1-4H3/t19-,20+,21+,22+,23+,25+,26+,27+,28-/m1/s1
InChIKeyLPQULOJHJSZIBE-DABNFLOZSA-N
XLogP5.71
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.70
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,5S,8R,9S,10S,13S,14S)-17-[(1S)-1-[2-[(3R)-4-hydroxy-3-methylbutyl]-1,3-dioxolan-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3S,8R,9S,10S,13S,14S,16S,17R)-17-[(2S,3S,6S)-3,7-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
CID 11328044
(E,4R)-4-[(3S,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoic acid
CID 5284087
(3S,5S,8R,9S,10S,13S,14S)-17-chloro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 101226170
1-[(3R,5R,8S,9R,10S,13S,14R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 162896014
(3S,5R,10S,13S,14S)-10,13-dimethyl-17-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70318479
(3R,5R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 99571848
(1R,2S,4S,7S,8R,9S,12S,13S)-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-ol
CID 22212058
(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-pyridin-1-ium-1-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 123403209
(3S,8R,9S,10S,13S,14S,17R)-3-hydroxy-17-[(2S,6S)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
CID 91826563
(3S,5R,8R,9S,10S,13S,14S,16R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol
CID 11197600
(3R,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol
CID 11738384
(3R,5S,8R,9S,10S,13S,14S,16R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol
CID 11483660

Frequently Asked Questions

What is the IUPAC name of (3S,5S,8R,9S,10S,13S,14S)-17-[(1S)-1-[2-[(3R)-4-hydroxy-3-methylbutyl]-1,3-dioxolan-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,5S,8R,9S,10S,13S,14S)-17-[(1S)-1-[2-[(3R)-4-hydroxy-3-methylbutyl]-1,3-dioxolan-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 59052578) is (3S,5S,8R,9S,10S,13S,14S)-17-[(1S)-1-[2-[(3R)-4-hydroxy-3-methylbutyl]-1,3-dioxolan-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,5S,8R,9S,10S,13S,14S)-17-[(1S)-1-[2-[(3R)-4-hydroxy-3-methylbutyl]-1,3-dioxolan-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,5S,8R,9S,10S,13S,14S)-17-[(1S)-1-[2-[(3R)-4-hydroxy-3-methylbutyl]-1,3-dioxolan-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is C[C@@H](CO)CCC1([C@@H](C)C2=CC[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)OCCO1.
What is the InChIKey of (3S,5S,8R,9S,10S,13S,14S)-17-[(1S)-1-[2-[(3R)-4-hydroxy-3-methylbutyl]-1,3-dioxolan-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is LPQULOJHJSZIBE-DABNFLOZSA-N. The full InChI is InChI=1S/C29H48O4/c1-19(18-30)9-14-29(32-15-16-33-29)20(2)24-7-8-25-23-6-5-21-17-22(31)10-12-27(21,3)26(23)11-13-28(24,25)4/h7,19-23,25-26,30-31H,5-6,8-18H2,1-4H3/t19-,20+,21+,22+,23+,25+,26+,27+,28-/m1/s1.
What are the key properties of (3S,5S,8R,9S,10S,13S,14S)-17-[(1S)-1-[2-[(3R)-4-hydroxy-3-methylbutyl]-1,3-dioxolan-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,5S,8R,9S,10S,13S,14S)-17-[(1S)-1-[2-[(3R)-4-hydroxy-3-methylbutyl]-1,3-dioxolan-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 460.70 g/mol, XLogP of 5.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,8R,9S,10S,13S,14S)-17-[(1S)-1-[2-[(3R)-4-hydroxy-3-methylbutyl]-1,3-dioxolan-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 59052578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).