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

C29H50O6 — CID 163116474

IUPAC[(3R,5R,6R,8S,9S,10R,13S,14S,17R)-3,5-dihydroxy-10-(hydroxymethyl)-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2[C@@H]3CC[C@H]([C@H](C)[C@@H](O)CCC(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(CO)CC[C@@H](O)C[C@]12O
InChIInChI=1S/C29H50O6/c1-17(2)6-9-25(33)18(3)22-7-8-23-21-14-26(35-19(4)31)29(34)15-20(32)10-13-28(29,16-30)24(21)11-12-27(22,23)5/h17-18,20-26,30,32-34H,6-16H2,1-5H3/t18-,20+,21-,22+,23-,24-,25-,26+,27+,28-,29-/m0/s1
InChIKeyZZWDFWPXFUBOGD-PCKGOMEQSA-N
MW494.71 g/mol
LogP4.07
Rot. Bonds7

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

[(3R,5R,6R,8S,9S,10R,13S,14S,17R)-3,5-dihydroxy-10-(hydroxymethyl)-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate (PubChem CID 163116474) has the molecular formula C29H50O6 and a molecular weight of 494.71 g/mol. Its IUPAC name is [(3R,5R,6R,8S,9S,10R,13S,14S,17R)-3,5-dihydroxy-10-(hydroxymethyl)-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate.

Molecular Properties

Compound Name[(3R,5R,6R,8S,9S,10R,13S,14S,17R)-3,5-dihydroxy-10-(hydroxymethyl)-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate
PubChem CID163116474
Molecular FormulaC29H50O6
Molecular Weight494.71 g/mol
Exact Mass494.36
IUPAC Name[(3R,5R,6R,8S,9S,10R,13S,14S,17R)-3,5-dihydroxy-10-(hydroxymethyl)-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2[C@@H]3CC[C@H]([C@H](C)[C@@H](O)CCC(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(CO)CC[C@@H](O)C[C@]12O
InChIInChI=1S/C29H50O6/c1-17(2)6-9-25(33)18(3)22-7-8-23-21-14-26(35-19(4)31)29(34)15-20(32)10-13-28(29,16-30)24(21)11-12-27(22,23)5/h17-18,20-26,30,32-34H,6-16H2,1-5H3/t18-,20+,21-,22+,23-,24-,25-,26+,27+,28-,29-/m0/s1
InChIKeyZZWDFWPXFUBOGD-PCKGOMEQSA-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 [(3R,5R,6R,8S,9S,10R,13S,14S,17R)-3,5-dihydroxy-10-(hydroxymethyl)-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] 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

[(3R,5R,6R,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-acetyloxy-6-methylheptan-2-yl]-3,5-dihydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate
CID 163111887
[(3R,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-3-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 99600673
[(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
[(3R,5R,6R,8R,9S,10R,13S,14S,17R)-5-hydroxy-6-methoxy-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]phenanthren-3-yl] acetate
CID 125030949
[5-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate
CID 3903702
[(3S,5R,6R,8S,9S,10R,11S,13R,14S,17R)-3,5,11-trihydroxy-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate
CID 163136556
(3S,10R,13S)-17-[(2S,3R)-3-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-ol
CID 91885968
(8S,9S,10R,13S,14S,17R)-17-(3-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-ol
CID 139034664
[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-propoxy-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 54577898
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-propoxy-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol
CID 57179331
[(3S,6S,8R,9R,10R,13S,14R,17S)-6-acetyloxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125030920
[(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

Frequently Asked Questions

What is the IUPAC name of [(3R,5R,6R,8S,9S,10R,13S,14S,17R)-3,5-dihydroxy-10-(hydroxymethyl)-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate?
The IUPAC name of [(3R,5R,6R,8S,9S,10R,13S,14S,17R)-3,5-dihydroxy-10-(hydroxymethyl)-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate (CID 163116474) is [(3R,5R,6R,8S,9S,10R,13S,14S,17R)-3,5-dihydroxy-10-(hydroxymethyl)-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate.
What is the SMILES notation for [(3R,5R,6R,8S,9S,10R,13S,14S,17R)-3,5-dihydroxy-10-(hydroxymethyl)-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate?
The canonical SMILES for [(3R,5R,6R,8S,9S,10R,13S,14S,17R)-3,5-dihydroxy-10-(hydroxymethyl)-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate is CC(=O)O[C@@H]1C[C@H]2[C@@H]3CC[C@H]([C@H](C)[C@@H](O)CCC(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(CO)CC[C@@H](O)C[C@]12O.
What is the InChIKey of [(3R,5R,6R,8S,9S,10R,13S,14S,17R)-3,5-dihydroxy-10-(hydroxymethyl)-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate?
The InChIKey is ZZWDFWPXFUBOGD-PCKGOMEQSA-N. The full InChI is InChI=1S/C29H50O6/c1-17(2)6-9-25(33)18(3)22-7-8-23-21-14-26(35-19(4)31)29(34)15-20(32)10-13-28(29,16-30)24(21)11-12-27(22,23)5/h17-18,20-26,30,32-34H,6-16H2,1-5H3/t18-,20+,21-,22+,23-,24-,25-,26+,27+,28-,29-/m0/s1.
What are the key properties of [(3R,5R,6R,8S,9S,10R,13S,14S,17R)-3,5-dihydroxy-10-(hydroxymethyl)-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate?
[(3R,5R,6R,8S,9S,10R,13S,14S,17R)-3,5-dihydroxy-10-(hydroxymethyl)-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] 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 [(3R,5R,6R,8S,9S,10R,13S,14S,17R)-3,5-dihydroxy-10-(hydroxymethyl)-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate is sourced from PubChem (CID 163116474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).