[(2R,3R,4S,5S)-6-acetyloxy-2-[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3,16-dioxo-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-4,5,6-trimethylheptan-3-yl] acetate

C33H52O7 — CID 10984577

IUPAC[(2R,3R,4S,5S)-6-acetyloxy-2-[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3,16-dioxo-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-4,5,6-trimethylheptan-3-yl] acetate
SMILESCC(=O)O[C@H]([C@@H](C)[C@H](C)C(C)(C)OC(C)=O)[C@](C)(O)[C@H]1C(=O)C[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H52O7/c1-18(19(2)30(5,6)40-21(4)35)29(39-20(3)34)33(9,38)28-27(37)17-26-24-11-10-22-16-23(36)12-14-31(22,7)25(24)13-15-32(26,28)8/h18-19,22,24-26,28-29,38H,10-17H2,1-9H3/t18-,19-,22-,24+,25-,26-,28-,29+,31-,32-,33+/m0/s1
InChIKeySHCXXWJWIBXMRR-HASQKZNISA-N
MW560.77 g/mol
LogP5.69
Rot. Bonds7

About [(2R,3R,4S,5S)-6-acetyloxy-2-[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3,16-dioxo-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-4,5,6-trimethylheptan-3-yl] acetate

[(2R,3R,4S,5S)-6-acetyloxy-2-[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3,16-dioxo-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-4,5,6-trimethylheptan-3-yl] acetate (PubChem CID 10984577) has the molecular formula C33H52O7 and a molecular weight of 560.77 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-6-acetyloxy-2-[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3,16-dioxo-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-4,5,6-trimethylheptan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-6-acetyloxy-2-[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3,16-dioxo-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-4,5,6-trimethylheptan-3-yl] acetate
PubChem CID10984577
Molecular FormulaC33H52O7
Molecular Weight560.77 g/mol
Exact Mass560.37
IUPAC Name[(2R,3R,4S,5S)-6-acetyloxy-2-[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3,16-dioxo-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-4,5,6-trimethylheptan-3-yl] acetate
SMILESCC(=O)O[C@H]([C@@H](C)[C@H](C)C(C)(C)OC(C)=O)[C@](C)(O)[C@H]1C(=O)C[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H52O7/c1-18(19(2)30(5,6)40-21(4)35)29(39-20(3)34)33(9,38)28-27(37)17-26-24-11-10-22-16-23(36)12-14-31(22,7)25(24)13-15-32(26,28)8/h18-19,22,24-26,28-29,38H,10-17H2,1-9H3/t18-,19-,22-,24+,25-,26-,28-,29+,31-,32-,33+/m0/s1
InChIKeySHCXXWJWIBXMRR-HASQKZNISA-N
XLogP5.69
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.77
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2R,3R,4S,5S)-6-acetyloxy-2-[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3,16-dioxo-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-4,5,6-trimethylheptan-3-yl] acetate with MolForge

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Related Compounds

(5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
CID 15850902
(5R,8R,9S,10S,13S,14S,17S)-17-(1,1-dihydroxyethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 57269447
(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(E)-C-methyl-N-propan-2-yloxycarbonimidoyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 162463098
(5S,8R,10S,13S,14S,17S)-17-(2-hydroxypropan-2-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 163858680
(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
CID 71352285
(5R,8S,9R,10S,13R,14R,17R)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 124897035
(5R,8R,9R,13S,14S)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 71051776
(5S,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 22211699
(5R,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 86289620
[(5S,8R,9R,10S,13S,14S,17S)-10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 11875947
(5S,8R,9S,10S,13S,14S,17R)-17-ethoxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
CID 10664339
(2S)-2-[(5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoic acid;hydrate
CID 139055919

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-6-acetyloxy-2-[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3,16-dioxo-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-4,5,6-trimethylheptan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5S)-6-acetyloxy-2-[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3,16-dioxo-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-4,5,6-trimethylheptan-3-yl] acetate (CID 10984577) is [(2R,3R,4S,5S)-6-acetyloxy-2-[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3,16-dioxo-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-4,5,6-trimethylheptan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5S)-6-acetyloxy-2-[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3,16-dioxo-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-4,5,6-trimethylheptan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5S)-6-acetyloxy-2-[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3,16-dioxo-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-4,5,6-trimethylheptan-3-yl] acetate is CC(=O)O[C@H]([C@@H](C)[C@H](C)C(C)(C)OC(C)=O)[C@](C)(O)[C@H]1C(=O)C[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(2R,3R,4S,5S)-6-acetyloxy-2-[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3,16-dioxo-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-4,5,6-trimethylheptan-3-yl] acetate?
The InChIKey is SHCXXWJWIBXMRR-HASQKZNISA-N. The full InChI is InChI=1S/C33H52O7/c1-18(19(2)30(5,6)40-21(4)35)29(39-20(3)34)33(9,38)28-27(37)17-26-24-11-10-22-16-23(36)12-14-31(22,7)25(24)13-15-32(26,28)8/h18-19,22,24-26,28-29,38H,10-17H2,1-9H3/t18-,19-,22-,24+,25-,26-,28-,29+,31-,32-,33+/m0/s1.
What are the key properties of [(2R,3R,4S,5S)-6-acetyloxy-2-[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3,16-dioxo-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-4,5,6-trimethylheptan-3-yl] acetate?
[(2R,3R,4S,5S)-6-acetyloxy-2-[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3,16-dioxo-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-4,5,6-trimethylheptan-3-yl] acetate has a molecular weight of 560.77 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-6-acetyloxy-2-[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3,16-dioxo-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-4,5,6-trimethylheptan-3-yl] acetate is sourced from PubChem (CID 10984577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).