[(3S,5R,6R,8S,9S,10R,13S,14S,17R)-17-[(2R,5S)-6-acetyloxy-5,6-dimethylheptan-2-yl]-3,5,6-trihydroxy-10-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methyl acetate

C32H54O7 — CID 162858726

IUPAC[(3S,5R,6R,8S,9S,10R,13S,14S,17R)-17-[(2R,5S)-6-acetyloxy-5,6-dimethylheptan-2-yl]-3,5,6-trihydroxy-10-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methyl acetate
SMILESCC(=O)OC[C@]12CC[C@H]3[C@@H](C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2[C@H](C)CC[C@H](C)C(C)(C)OC(C)=O
InChIInChI=1S/C32H54O7/c1-19(8-9-20(2)29(5,6)39-22(4)34)25-10-11-27-24-16-28(36)32(37)17-23(35)12-14-30(32,7)26(24)13-15-31(25,27)18-38-21(3)33/h19-20,23-28,35-37H,8-18H2,1-7H3/t19-,20+,23+,24-,25-,26+,27+,28-,30-,31+,32+/m1/s1
InChIKeyYWMNATMVODRTDV-WCGSWURLSA-N
MW550.78 g/mol
LogP5.03
Rot. Bonds8

About [(3S,5R,6R,8S,9S,10R,13S,14S,17R)-17-[(2R,5S)-6-acetyloxy-5,6-dimethylheptan-2-yl]-3,5,6-trihydroxy-10-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methyl acetate

[(3S,5R,6R,8S,9S,10R,13S,14S,17R)-17-[(2R,5S)-6-acetyloxy-5,6-dimethylheptan-2-yl]-3,5,6-trihydroxy-10-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methyl acetate (PubChem CID 162858726) has the molecular formula C32H54O7 and a molecular weight of 550.78 g/mol. Its IUPAC name is [(3S,5R,6R,8S,9S,10R,13S,14S,17R)-17-[(2R,5S)-6-acetyloxy-5,6-dimethylheptan-2-yl]-3,5,6-trihydroxy-10-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,5R,6R,8S,9S,10R,13S,14S,17R)-17-[(2R,5S)-6-acetyloxy-5,6-dimethylheptan-2-yl]-3,5,6-trihydroxy-10-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methyl acetate
PubChem CID162858726
Molecular FormulaC32H54O7
Molecular Weight550.78 g/mol
Exact Mass550.39
IUPAC Name[(3S,5R,6R,8S,9S,10R,13S,14S,17R)-17-[(2R,5S)-6-acetyloxy-5,6-dimethylheptan-2-yl]-3,5,6-trihydroxy-10-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methyl acetate
SMILESCC(=O)OC[C@]12CC[C@H]3[C@@H](C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2[C@H](C)CC[C@H](C)C(C)(C)OC(C)=O
InChIInChI=1S/C32H54O7/c1-19(8-9-20(2)29(5,6)39-22(4)34)25-10-11-27-24-16-28(36)32(37)17-23(35)12-14-30(32,7)26(24)13-15-31(25,27)18-38-21(3)33/h19-20,23-28,35-37H,8-18H2,1-7H3/t19-,20+,23+,24-,25-,26+,27+,28-,30-,31+,32+/m1/s1
InChIKeyYWMNATMVODRTDV-WCGSWURLSA-N
XLogP5.03
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.78
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(3S,5R,6R,8S,9S,10R,13S,14S,17R)-17-[(2R,5S)-6-acetyloxy-5,6-dimethylheptan-2-yl]-3,5,6-trihydroxy-10-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S,6R)-2,3-dimethyl-6-[(3S,5R,6R)-3,5,6-trihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate
CID 46861674
[(3S,6R)-2,3-dimethyl-6-[(5R)-3,5,6-trihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate
CID 23426627
[(3S,5R,6R,10R,13S,15R,17R)-3,5,6,15-tetrahydroxy-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methyl acetate
CID 10413424
(3S,5S,6S,10R,13R)-17-[(2R,5S)-6-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 23428176
[(3S,6R)-6-[(3S,5R,10R,13R,17R)-3,5-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptan-2-yl] acetate
CID 162871024
17-(6,7-dihydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 14632851
[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-3,5,6-trihydroxy-13-methyl-17-[(2S)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate
CID 163024374
[6-(16-hydroperoxy-3,5,6-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene)-2,3,4-trimethylheptan-2-yl] acetate
CID 163114061
(5R,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 51055751
(3S,6R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 54516033
(3S,5R,6S,8R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 11888185
(3S,5R,6R,8S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 2752860

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,6R,8S,9S,10R,13S,14S,17R)-17-[(2R,5S)-6-acetyloxy-5,6-dimethylheptan-2-yl]-3,5,6-trihydroxy-10-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methyl acetate?
The IUPAC name of [(3S,5R,6R,8S,9S,10R,13S,14S,17R)-17-[(2R,5S)-6-acetyloxy-5,6-dimethylheptan-2-yl]-3,5,6-trihydroxy-10-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methyl acetate (CID 162858726) is [(3S,5R,6R,8S,9S,10R,13S,14S,17R)-17-[(2R,5S)-6-acetyloxy-5,6-dimethylheptan-2-yl]-3,5,6-trihydroxy-10-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methyl acetate.
What is the SMILES notation for [(3S,5R,6R,8S,9S,10R,13S,14S,17R)-17-[(2R,5S)-6-acetyloxy-5,6-dimethylheptan-2-yl]-3,5,6-trihydroxy-10-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methyl acetate?
The canonical SMILES for [(3S,5R,6R,8S,9S,10R,13S,14S,17R)-17-[(2R,5S)-6-acetyloxy-5,6-dimethylheptan-2-yl]-3,5,6-trihydroxy-10-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methyl acetate is CC(=O)OC[C@]12CC[C@H]3[C@@H](C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2[C@H](C)CC[C@H](C)C(C)(C)OC(C)=O.
What is the InChIKey of [(3S,5R,6R,8S,9S,10R,13S,14S,17R)-17-[(2R,5S)-6-acetyloxy-5,6-dimethylheptan-2-yl]-3,5,6-trihydroxy-10-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methyl acetate?
The InChIKey is YWMNATMVODRTDV-WCGSWURLSA-N. The full InChI is InChI=1S/C32H54O7/c1-19(8-9-20(2)29(5,6)39-22(4)34)25-10-11-27-24-16-28(36)32(37)17-23(35)12-14-30(32,7)26(24)13-15-31(25,27)18-38-21(3)33/h19-20,23-28,35-37H,8-18H2,1-7H3/t19-,20+,23+,24-,25-,26+,27+,28-,30-,31+,32+/m1/s1.
What are the key properties of [(3S,5R,6R,8S,9S,10R,13S,14S,17R)-17-[(2R,5S)-6-acetyloxy-5,6-dimethylheptan-2-yl]-3,5,6-trihydroxy-10-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methyl acetate?
[(3S,5R,6R,8S,9S,10R,13S,14S,17R)-17-[(2R,5S)-6-acetyloxy-5,6-dimethylheptan-2-yl]-3,5,6-trihydroxy-10-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methyl acetate has a molecular weight of 550.78 g/mol, XLogP of 5.03, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,6R,8S,9S,10R,13S,14S,17R)-17-[(2R,5S)-6-acetyloxy-5,6-dimethylheptan-2-yl]-3,5,6-trihydroxy-10-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methyl acetate is sourced from PubChem (CID 162858726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).