[(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

C31H50O6 — CID 57062612

IUPAC[(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
SMILESCC(=O)OC(CCC(C)(C)O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@](O)(OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H50O6/c1-19(27(36-20(2)32)13-14-28(4,5)34)24-10-11-25-23-9-8-22-18-31(35,37-21(3)33)17-16-29(22,6)26(23)12-15-30(24,25)7/h8,19,23-27,34-35H,9-18H2,1-7H3/t19-,23-,24+,25-,26-,27?,29-,30+,31+/m0/s1
InChIKeyURUYCSCGZBTIOB-MBWIRSAJSA-N
MW518.74 g/mol
LogP5.94
Rot. Bonds7

About [(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

[(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 (PubChem CID 57062612) has the molecular formula C31H50O6 and a molecular weight of 518.74 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID57062612
Molecular FormulaC31H50O6
Molecular Weight518.74 g/mol
Exact Mass518.36
IUPAC Name[(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
SMILESCC(=O)OC(CCC(C)(C)O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@](O)(OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H50O6/c1-19(27(36-20(2)32)13-14-28(4,5)34)24-10-11-25-23-9-8-22-18-31(35,37-21(3)33)17-16-29(22,6)26(23)12-15-30(24,25)7/h8,19,23-27,34-35H,9-18H2,1-7H3/t19-,23-,24+,25-,26-,27?,29-,30+,31+/m0/s1
InChIKeyURUYCSCGZBTIOB-MBWIRSAJSA-N
XLogP5.94
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.74
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(1S,3R,8S,9S,10R,13S,14S,17R)-1-acetyloxy-17-[(2S,3R)-3-acetyloxy-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 14428785
[(2S,3R)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-yl] benzoate
CID 134455185
(3S,10R,13R,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 89434227
(5R)-2-methyl-5-[(3S,10R,13R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-ol
CID 144728592
[(3R,8S,9S,10R,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 67841261
(8S,9S,10R,13R,14S,17R)-17-[(2R)-5,5-dimethylhexan-2-yl]-3,3,10,13-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
CID 153422877
6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-methylheptane-1,3-diol
CID 138510830
(3R,6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-methylheptane-1,3-diol
CID 86304710
(3R,10R,13S,17R)-3-ethyl-17-[(3R)-6-hydroxy-6-methylhept-1-yn-3-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 144552019
(3R,8S,9S,10R,13R,14S,17R)-3-methoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 172694011
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-ethyl-6-hydroxyoctan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 138605784
(3S,10R,13R,17R)-17-(5-hydroxy-5-methyloctan-2-yl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 167213776

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC(CCC(C)(C)O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@](O)(OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(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?
The InChIKey is URUYCSCGZBTIOB-MBWIRSAJSA-N. The full InChI is InChI=1S/C31H50O6/c1-19(27(36-20(2)32)13-14-28(4,5)34)24-10-11-25-23-9-8-22-18-31(35,37-21(3)33)17-16-29(22,6)26(23)12-15-30(24,25)7/h8,19,23-27,34-35H,9-18H2,1-7H3/t19-,23-,24+,25-,26-,27?,29-,30+,31+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 518.74 g/mol, XLogP of 5.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 57062612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).