(1S,9S,10R,13R,14R,17R)-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-ol

C27H44O2 — CID 139603513

IUPAC(1S,9S,10R,13R,14R,17R)-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-ol
SMILESCC(C)[C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4CCC[C@H](O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H44O2/c1-17(2)24(28)14-9-18(3)21-12-13-22-20-11-10-19-7-6-8-25(29)27(19,5)23(20)15-16-26(21,22)4/h10-11,17-18,21-25,28-29H,6-9,12-16H2,1-5H3/t18-,21-,22+,23+,24-,25+,26-,27+/m1/s1
InChIKeyAONGRGSPPFICCR-ZRNNVOQVSA-N
MW400.65 g/mol
LogP6.28
Rot. Bonds5

About (1S,9S,10R,13R,14R,17R)-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-ol

(1S,9S,10R,13R,14R,17R)-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-ol (PubChem CID 139603513) has the molecular formula C27H44O2 and a molecular weight of 400.65 g/mol. Its IUPAC name is (1S,9S,10R,13R,14R,17R)-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-ol.

Molecular Properties

Compound Name(1S,9S,10R,13R,14R,17R)-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-ol
PubChem CID139603513
Molecular FormulaC27H44O2
Molecular Weight400.65 g/mol
Exact Mass400.33
IUPAC Name(1S,9S,10R,13R,14R,17R)-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-ol
SMILESCC(C)[C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4CCC[C@H](O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H44O2/c1-17(2)24(28)14-9-18(3)21-12-13-22-20-11-10-19-7-6-8-25(29)27(19,5)23(20)15-16-26(21,22)4/h10-11,17-18,21-25,28-29H,6-9,12-16H2,1-5H3/t18-,21-,22+,23+,24-,25+,26-,27+/m1/s1
InChIKeyAONGRGSPPFICCR-ZRNNVOQVSA-N
XLogP6.28
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.65
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S,9S,10R,13R,14R,17R)-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-ol with MolForge

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Related Compounds

(3S,9R,10S,13R,14R,17R)-17-[(2R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162432390
(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
(3R,9S,10R,13R,14R,17R)-17-[(2R)-5-ethyl-6-methylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 175421207
(3S,9S,10R,13R,14R,17R)-17-[(5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 57378372
(1S,3R,9S,10R,13R,14R,17R)-17-[(2R,5R)-5-hydroxy-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 56993091
(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
(6R)-6-[(9S,10R,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol
CID 70632118
(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
(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
(9S,10R,13R,14R,17R)-17-[(2R)-1-cyclohexylpropan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 69414079
(3R,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 69394535
(2S,6R)-6-[(9S,10R,13R,14R,17R)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-1,1,1-triol
CID 154089397

Frequently Asked Questions

What is the IUPAC name of (1S,9S,10R,13R,14R,17R)-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-ol?
The IUPAC name of (1S,9S,10R,13R,14R,17R)-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-ol (CID 139603513) is (1S,9S,10R,13R,14R,17R)-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-ol.
What is the SMILES notation for (1S,9S,10R,13R,14R,17R)-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-ol?
The canonical SMILES for (1S,9S,10R,13R,14R,17R)-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-ol is CC(C)[C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4CCC[C@H](O)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1S,9S,10R,13R,14R,17R)-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-ol?
The InChIKey is AONGRGSPPFICCR-ZRNNVOQVSA-N. The full InChI is InChI=1S/C27H44O2/c1-17(2)24(28)14-9-18(3)21-12-13-22-20-11-10-19-7-6-8-25(29)27(19,5)23(20)15-16-26(21,22)4/h10-11,17-18,21-25,28-29H,6-9,12-16H2,1-5H3/t18-,21-,22+,23+,24-,25+,26-,27+/m1/s1.
What are the key properties of (1S,9S,10R,13R,14R,17R)-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-ol?
(1S,9S,10R,13R,14R,17R)-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-ol has a molecular weight of 400.65 g/mol, XLogP of 6.28, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,10R,13R,14R,17R)-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-ol is sourced from PubChem (CID 139603513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).