(1S,2S,3R,9S,10R,13R,14R,17R)-2-(4-hydroxybutyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol

C31H52O3 — CID 15850499

IUPAC(1S,2S,3R,9S,10R,13R,14R,17R)-2-(4-hydroxybutyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)[C@H](CCCCO)[C@H](O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H52O3/c1-20(2)9-8-10-21(3)25-14-15-26-23-13-12-22-19-28(33)24(11-6-7-18-32)29(34)31(22,5)27(23)16-17-30(25,26)4/h12-13,20-21,24-29,32-34H,6-11,14-19H2,1-5H3/t21-,24+,25-,26+,27+,28-,29+,30-,31+/m1/s1
InChIKeyQITNLBLCGOGRTG-PJBIOMEFSA-N
MW472.75 g/mol
LogP6.67
Rot. Bonds9

About (1S,2S,3R,9S,10R,13R,14R,17R)-2-(4-hydroxybutyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol

(1S,2S,3R,9S,10R,13R,14R,17R)-2-(4-hydroxybutyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol (PubChem CID 15850499) has the molecular formula C31H52O3 and a molecular weight of 472.75 g/mol. Its IUPAC name is (1S,2S,3R,9S,10R,13R,14R,17R)-2-(4-hydroxybutyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol.

Molecular Properties

Compound Name(1S,2S,3R,9S,10R,13R,14R,17R)-2-(4-hydroxybutyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
PubChem CID15850499
Molecular FormulaC31H52O3
Molecular Weight472.75 g/mol
Exact Mass472.39
IUPAC Name(1S,2S,3R,9S,10R,13R,14R,17R)-2-(4-hydroxybutyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)[C@H](CCCCO)[C@H](O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H52O3/c1-20(2)9-8-10-21(3)25-14-15-26-23-13-12-22-19-28(33)24(11-6-7-18-32)29(34)31(22,5)27(23)16-17-30(25,26)4/h12-13,20-21,24-29,32-34H,6-11,14-19H2,1-5H3/t21-,24+,25-,26+,27+,28-,29+,30-,31+/m1/s1
InChIKeyQITNLBLCGOGRTG-PJBIOMEFSA-N
XLogP6.67
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.75
LogP ≤ 56.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2S,3R,9S,10R,13R,14R,17R)-2-(4-hydroxybutyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol with MolForge

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Related Compounds

(1S,2R,3R,9S,10R,13R,14R,17R)-2-(6-hydroxyhexyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 54317072
(3R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 170325755
(9S,14R)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 156895362
3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 176928958
(9S,10R,13R,14R,17R)-3-bromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 54362914
(3R,9S,10R,13R,14S,17S)-3-chloro-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 125031303
5-[(1S,2R,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-1,3-bis(triethylsilyloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]pentan-1-ol
CID 10509752
[(1S,3S,9S,10R,13R,14R,17R)-1-methoxycarbonyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate
CID 70495406
(9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene
CID 175688595
(10R,13R,17R)-3-(2,2-dimethylpropyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 158541138
(3S,9S,10R,13R,14R,17R)-17-[(2R)-6,7-dimethyloctan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 176870493
(3S,9S,10R,13R,14R,17R)-3-(methoxymethoxy)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 67609961

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,9S,10R,13R,14R,17R)-2-(4-hydroxybutyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol?
The IUPAC name of (1S,2S,3R,9S,10R,13R,14R,17R)-2-(4-hydroxybutyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol (CID 15850499) is (1S,2S,3R,9S,10R,13R,14R,17R)-2-(4-hydroxybutyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol.
What is the SMILES notation for (1S,2S,3R,9S,10R,13R,14R,17R)-2-(4-hydroxybutyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol?
The canonical SMILES for (1S,2S,3R,9S,10R,13R,14R,17R)-2-(4-hydroxybutyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)[C@H](CCCCO)[C@H](O)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1S,2S,3R,9S,10R,13R,14R,17R)-2-(4-hydroxybutyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol?
The InChIKey is QITNLBLCGOGRTG-PJBIOMEFSA-N. The full InChI is InChI=1S/C31H52O3/c1-20(2)9-8-10-21(3)25-14-15-26-23-13-12-22-19-28(33)24(11-6-7-18-32)29(34)31(22,5)27(23)16-17-30(25,26)4/h12-13,20-21,24-29,32-34H,6-11,14-19H2,1-5H3/t21-,24+,25-,26+,27+,28-,29+,30-,31+/m1/s1.
What are the key properties of (1S,2S,3R,9S,10R,13R,14R,17R)-2-(4-hydroxybutyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol?
(1S,2S,3R,9S,10R,13R,14R,17R)-2-(4-hydroxybutyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol has a molecular weight of 472.75 g/mol, XLogP of 6.67, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,9S,10R,13R,14R,17R)-2-(4-hydroxybutyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol is sourced from PubChem (CID 15850499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).