[(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

C29H50O6 — CID 10413424

IUPAC[(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
SMILESCC(=O)OC[C@]12CCC3C(C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]34C)C1C(O)C[C@@H]2[C@H](C)CCCC(C)C
InChIInChI=1S/C29H50O6/c1-17(2)7-6-8-18(3)23-14-24(32)26-21-13-25(33)29(34)15-20(31)9-11-27(29,5)22(21)10-12-28(23,26)16-35-19(4)30/h17-18,20-26,31-34H,6-16H2,1-5H3/t18-,20+,21?,22?,23-,24?,25-,26?,27-,28+,29+/m1/s1
InChIKeyJHOOMRTVCYMNBF-KOBUPIHASA-N
MW494.71 g/mol
LogP4.07
Rot. Bonds7

About [(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

[(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 (PubChem CID 10413424) has the molecular formula C29H50O6 and a molecular weight of 494.71 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10413424
Molecular FormulaC29H50O6
Molecular Weight494.71 g/mol
Exact Mass494.36
IUPAC Name[(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
SMILESCC(=O)OC[C@]12CCC3C(C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]34C)C1C(O)C[C@@H]2[C@H](C)CCCC(C)C
InChIInChI=1S/C29H50O6/c1-17(2)7-6-8-18(3)23-14-24(32)26-21-13-25(33)29(34)15-20(31)9-11-27(29,5)22(21)10-12-28(23,26)16-35-19(4)30/h17-18,20-26,31-34H,6-16H2,1-5H3/t18-,20+,21?,22?,23-,24?,25-,26?,27-,28+,29+/m1/s1
InChIKeyJHOOMRTVCYMNBF-KOBUPIHASA-N
XLogP4.07
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.71
LogP ≤ 54.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [(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 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,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
(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
[(2S,6R)-2-methyl-6-[(3S,5R,6R,10R,13R,15S,17R)-3,5,6,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptyl] hydrogen sulfate
CID 163116556
[(2S,6R)-2-methyl-6-[(3S,5R,6R,8R,9S,10R,13R,14S,15S,17R)-3,5,6,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptyl] hydrogen sulfate
CID 10721028
sodium 2-[[(2S,6R)-2-methyl-6-[(3S,5R,6R,10R,13R,15S,17R)-3,5,6,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptanoyl]amino]ethanesulfonate
CID 23427885
(3S,5R,6R,10R,13R,17R)-17-(7-fluoro-6-methylheptan-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 171836078
[(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,13R,15R,16R,17R)-3,5,6,16-tetrahydroxy-17-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-15-yl] hydrogen sulfate
CID 162853196

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC[C@]12CCC3C(C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]34C)C1C(O)C[C@@H]2[C@H](C)CCCC(C)C.
What is the InChIKey of [(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?
The InChIKey is JHOOMRTVCYMNBF-KOBUPIHASA-N. The full InChI is InChI=1S/C29H50O6/c1-17(2)7-6-8-18(3)23-14-24(32)26-21-13-25(33)29(34)15-20(31)9-11-27(29,5)22(21)10-12-28(23,26)16-35-19(4)30/h17-18,20-26,31-34H,6-16H2,1-5H3/t18-,20+,21?,22?,23-,24?,25-,26?,27-,28+,29+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 494.71 g/mol, XLogP of 4.07, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10413424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).