[(2R,3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-phenyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] 2-[(2S)-oxan-2-yl]acetate

C40H62O3 — CID 11039219

IUPAC[(2R,3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-phenyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] 2-[(2S)-oxan-2-yl]acetate
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](c5ccccc5)[C@H](OC(=O)C[C@@H]5CCCCO5)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C40H62O3/c1-27(2)12-11-13-28(3)34-19-20-35-32-18-17-30-24-33(29-14-7-6-8-15-29)37(43-38(41)25-31-16-9-10-23-42-31)26-40(30,5)36(32)21-22-39(34,35)4/h6-8,14-15,27-28,30-37H,9-13,16-26H2,1-5H3/t28-,30+,31+,32+,33+,34-,35+,36+,37-,39-,40+/m1/s1
InChIKeyNNSGKXSUCRXNAR-KXOWUCONSA-N
MW590.93 g/mol
LogP10.37
Rot. Bonds9

About [(2R,3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-phenyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] 2-[(2S)-oxan-2-yl]acetate

[(2R,3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-phenyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] 2-[(2S)-oxan-2-yl]acetate (PubChem CID 11039219) has the molecular formula C40H62O3 and a molecular weight of 590.93 g/mol. Its IUPAC name is [(2R,3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-phenyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] 2-[(2S)-oxan-2-yl]acetate.

Molecular Properties

Compound Name[(2R,3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-phenyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] 2-[(2S)-oxan-2-yl]acetate
PubChem CID11039219
Molecular FormulaC40H62O3
Molecular Weight590.93 g/mol
Exact Mass590.47
IUPAC Name[(2R,3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-phenyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] 2-[(2S)-oxan-2-yl]acetate
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](c5ccccc5)[C@H](OC(=O)C[C@@H]5CCCCO5)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C40H62O3/c1-27(2)12-11-13-28(3)34-19-20-35-32-18-17-30-24-33(29-14-7-6-8-15-29)37(43-38(41)25-31-16-9-10-23-42-31)26-40(30,5)36(32)21-22-39(34,35)4/h6-8,14-15,27-28,30-37H,9-13,16-26H2,1-5H3/t28-,30+,31+,32+,33+,34-,35+,36+,37-,39-,40+/m1/s1
InChIKeyNNSGKXSUCRXNAR-KXOWUCONSA-N
XLogP10.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.93
LogP ≤ 510.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(2R,3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-phenyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] 2-[(2S)-oxan-2-yl]acetate with MolForge

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Related Compounds

(2R,3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-phenoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-ol
CID 23253081
[(2S,3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] 2-iodoacetate
CID 101422091
[(2R,3S,5S,8R,9R,10S,13S,14R,17R)-2-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125035313
(8R,9S,10S,13R,14S,17R)-2-methoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 57362938
[(2S,3R,5S,8R,9S,10S,13R,14S,17R)-3-(2-hydroxyphenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] methanesulfonate
CID 10721578
[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-benzoylbenzoate
CID 10746095
[(2S,3S,5S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] hydrogen sulfate
CID 513880
[(3S,5S)-3-iodo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] 2,2,2-trifluoroacetate
CID 45044205
[(2S,3S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 10415490
benzyl N-[[4-[[(3R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]carbamoyl]phenyl]methyl]carbamate
CID 70210845
(1S,2S,4R,7S,9R,12R,13S,16R,17R)-5,5-dichloro-2,17-dimethyl-16-[(2R)-6-methylheptan-2-yl]pentacyclo[10.7.0.02,9.04,7.013,17]nonadecan-6-one
CID 134919891
[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[4-[4-[6-[[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexoxy]phenyl]phenoxy]hexanoate
CID 102327710

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-phenyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] 2-[(2S)-oxan-2-yl]acetate?
The IUPAC name of [(2R,3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-phenyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] 2-[(2S)-oxan-2-yl]acetate (CID 11039219) is [(2R,3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-phenyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] 2-[(2S)-oxan-2-yl]acetate.
What is the SMILES notation for [(2R,3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-phenyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] 2-[(2S)-oxan-2-yl]acetate?
The canonical SMILES for [(2R,3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-phenyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] 2-[(2S)-oxan-2-yl]acetate is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](c5ccccc5)[C@H](OC(=O)C[C@@H]5CCCCO5)C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(2R,3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-phenyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] 2-[(2S)-oxan-2-yl]acetate?
The InChIKey is NNSGKXSUCRXNAR-KXOWUCONSA-N. The full InChI is InChI=1S/C40H62O3/c1-27(2)12-11-13-28(3)34-19-20-35-32-18-17-30-24-33(29-14-7-6-8-15-29)37(43-38(41)25-31-16-9-10-23-42-31)26-40(30,5)36(32)21-22-39(34,35)4/h6-8,14-15,27-28,30-37H,9-13,16-26H2,1-5H3/t28-,30+,31+,32+,33+,34-,35+,36+,37-,39-,40+/m1/s1.
What are the key properties of [(2R,3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-phenyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] 2-[(2S)-oxan-2-yl]acetate?
[(2R,3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-phenyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] 2-[(2S)-oxan-2-yl]acetate has a molecular weight of 590.93 g/mol, XLogP of 10.37, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-phenyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] 2-[(2S)-oxan-2-yl]acetate is sourced from PubChem (CID 11039219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).