[(9S,10R,13R,14R,17R)-1-acetyloxy-17-[(2S)-6-hydroxy-3-methoxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] acetate

C32H50O6 — CID 67934154

IUPAC[(9S,10R,13R,14R,17R)-1-acetyloxy-17-[(2S)-6-hydroxy-3-methoxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] acetate
SMILESCOC(CCC(C)(C)O)[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4CCCC(OC(C)=O)(OC(C)=O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C32H50O6/c1-20(28(36-8)16-18-29(4,5)35)25-13-14-26-24-12-11-23-10-9-17-32(37-21(2)33,38-22(3)34)31(23,7)27(24)15-19-30(25,26)6/h11-12,20,25-28,35H,9-10,13-19H2,1-8H3/t20-,25+,26-,27-,28?,30+,31-/m0/s1
InChIKeyLFGUUOHRHTVKDP-ABLTWAKWSA-N
MW530.75 g/mol
LogP6.51
Rot. Bonds8

About [(9S,10R,13R,14R,17R)-1-acetyloxy-17-[(2S)-6-hydroxy-3-methoxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] acetate

[(9S,10R,13R,14R,17R)-1-acetyloxy-17-[(2S)-6-hydroxy-3-methoxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] acetate (PubChem CID 67934154) has the molecular formula C32H50O6 and a molecular weight of 530.75 g/mol. Its IUPAC name is [(9S,10R,13R,14R,17R)-1-acetyloxy-17-[(2S)-6-hydroxy-3-methoxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] acetate.

Molecular Properties

Compound Name[(9S,10R,13R,14R,17R)-1-acetyloxy-17-[(2S)-6-hydroxy-3-methoxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] acetate
PubChem CID67934154
Molecular FormulaC32H50O6
Molecular Weight530.75 g/mol
Exact Mass530.36
IUPAC Name[(9S,10R,13R,14R,17R)-1-acetyloxy-17-[(2S)-6-hydroxy-3-methoxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] acetate
SMILESCOC(CCC(C)(C)O)[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4CCCC(OC(C)=O)(OC(C)=O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C32H50O6/c1-20(28(36-8)16-18-29(4,5)35)25-13-14-26-24-12-11-23-10-9-17-32(37-21(2)33,38-22(3)34)31(23,7)27(24)15-19-30(25,26)6/h11-12,20,25-28,35H,9-10,13-19H2,1-8H3/t20-,25+,26-,27-,28?,30+,31-/m0/s1
InChIKeyLFGUUOHRHTVKDP-ABLTWAKWSA-N
XLogP6.51
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.75
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(9S,10R,13R,14R,17R)-1-acetyloxy-17-[(2S)-6-hydroxy-3-methoxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] acetate with MolForge

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Related Compounds

(3R,9S,10R,13S,14S,17S)-17-[(2R)-6-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 125034416
[(9S,10R,13S,14R,17S)-1-acetyloxy-17-[1-(6-hydroxy-6-methylheptyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 70300198
[(2S)-2-[(3R,8S,9S,10R,13S,14S,17R)-3-acetyloxy-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-6-methylheptan-3-yl] acetate
CID 57062612
1-[(9S,10R,13S,14R,17S)-1,1-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 69492343
[(1S,3R,9S,10R,13R,14R,17R)-1-acetyloxy-17-[(2R)-6-ethyl-6-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 14031181
[(3S,9S,10R,13R,14R,17R)-17-[(2R,5S)-5-acetyloxy-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 22797806
(1S,3R,9S,10R,13S,14R,17S)-17-[1-(5-hydroxy-5-methylhexyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 70297825
(6R)-6-[(3S,10R,13R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-ol
CID 164929826
(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
[(3S,9S,10R,13S,14R,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10970391
[(3S,9S,10R,13R,14R,17R)-17-[(2S,3R,4R,5S)-3,4-diacetyloxy-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10721779
3-methylpentan-3-yl 2-[(1S)-1-[(1S,3R,9S,10R,13S,14R,17S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]acetate
CID 67301197

Frequently Asked Questions

What is the IUPAC name of [(9S,10R,13R,14R,17R)-1-acetyloxy-17-[(2S)-6-hydroxy-3-methoxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] acetate?
The IUPAC name of [(9S,10R,13R,14R,17R)-1-acetyloxy-17-[(2S)-6-hydroxy-3-methoxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] acetate (CID 67934154) is [(9S,10R,13R,14R,17R)-1-acetyloxy-17-[(2S)-6-hydroxy-3-methoxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] acetate.
What is the SMILES notation for [(9S,10R,13R,14R,17R)-1-acetyloxy-17-[(2S)-6-hydroxy-3-methoxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] acetate?
The canonical SMILES for [(9S,10R,13R,14R,17R)-1-acetyloxy-17-[(2S)-6-hydroxy-3-methoxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] acetate is COC(CCC(C)(C)O)[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4CCCC(OC(C)=O)(OC(C)=O)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(9S,10R,13R,14R,17R)-1-acetyloxy-17-[(2S)-6-hydroxy-3-methoxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] acetate?
The InChIKey is LFGUUOHRHTVKDP-ABLTWAKWSA-N. The full InChI is InChI=1S/C32H50O6/c1-20(28(36-8)16-18-29(4,5)35)25-13-14-26-24-12-11-23-10-9-17-32(37-21(2)33,38-22(3)34)31(23,7)27(24)15-19-30(25,26)6/h11-12,20,25-28,35H,9-10,13-19H2,1-8H3/t20-,25+,26-,27-,28?,30+,31-/m0/s1.
What are the key properties of [(9S,10R,13R,14R,17R)-1-acetyloxy-17-[(2S)-6-hydroxy-3-methoxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] acetate?
[(9S,10R,13R,14R,17R)-1-acetyloxy-17-[(2S)-6-hydroxy-3-methoxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] acetate has a molecular weight of 530.75 g/mol, XLogP of 6.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(9S,10R,13R,14R,17R)-1-acetyloxy-17-[(2S)-6-hydroxy-3-methoxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] acetate is sourced from PubChem (CID 67934154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).