[(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

C31H52O7 — CID 163111887

IUPAC[(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
SMILESCC(=O)O[C@@H](CCC(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](OC(C)=O)[C@@]4(O)C[C@H](O)CC[C@]4(CO)[C@H]3CC[C@]12C
InChIInChI=1S/C31H52O7/c1-18(2)7-10-27(37-20(4)33)19(3)24-8-9-25-23-15-28(38-21(5)34)31(36)16-22(35)11-14-30(31,17-32)26(23)12-13-29(24,25)6/h18-19,22-28,32,35-36H,7-17H2,1-6H3/t19-,22+,23-,24+,25-,26-,27-,28+,29+,30-,31-/m0/s1
InChIKeyOIVTUUYIALQDHO-ZTWJNFSJSA-N
MW536.75 g/mol
LogP4.64
Rot. Bonds8

About [(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

[(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 (PubChem CID 163111887) has the molecular formula C31H52O7 and a molecular weight of 536.75 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163111887
Molecular FormulaC31H52O7
Molecular Weight536.75 g/mol
Exact Mass536.37
IUPAC Name[(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
SMILESCC(=O)O[C@@H](CCC(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](OC(C)=O)[C@@]4(O)C[C@H](O)CC[C@]4(CO)[C@H]3CC[C@]12C
InChIInChI=1S/C31H52O7/c1-18(2)7-10-27(37-20(4)33)19(3)24-8-9-25-23-15-28(38-21(5)34)31(36)16-22(35)11-14-30(31,17-32)26(23)12-13-29(24,25)6/h18-19,22-28,32,35-36H,7-17H2,1-6H3/t19-,22+,23-,24+,25-,26-,27-,28+,29+,30-,31-/m0/s1
InChIKeyOIVTUUYIALQDHO-ZTWJNFSJSA-N
XLogP4.64
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.75
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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Related Compounds

[(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
[(3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-acetyloxy-6-methylheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 71423037
[(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
[(2S,3S)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-5,6-dimethylhept-5-en-3-yl] acetate
CID 25090376
[(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
[(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
[(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
(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@@H](CCC(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](OC(C)=O)[C@@]4(O)C[C@H](O)CC[C@]4(CO)[C@H]3CC[C@]12C.
What is the InChIKey of [(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?
The InChIKey is OIVTUUYIALQDHO-ZTWJNFSJSA-N. The full InChI is InChI=1S/C31H52O7/c1-18(2)7-10-27(37-20(4)33)19(3)24-8-9-25-23-15-28(38-21(5)34)31(36)16-22(35)11-14-30(31,17-32)26(23)12-13-29(24,25)6/h18-19,22-28,32,35-36H,7-17H2,1-6H3/t19-,22+,23-,24+,25-,26-,27-,28+,29+,30-,31-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 536.75 g/mol, XLogP of 4.64, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163111887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).