[(2R,3S,5S,8S,9S,10R,13R,14S,17R)-2-acetyloxy-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-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

C33H52O5 — CID 70466264

IUPAC[(2R,3S,5S,8S,9S,10R,13R,14S,17R)-2-acetyloxy-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-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
SMILESCC[C@H](C=C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](OC(C)=O)[C@H](OC(C)=O)C[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIInChI=1S/C33H52O5/c1-9-23(19(2)3)11-10-20(4)25-12-13-26-24-16-29(36)28-17-30(37-21(5)34)31(38-22(6)35)18-33(28,8)27(24)14-15-32(25,26)7/h10-11,19-20,23-28,30-31H,9,12-18H2,1-8H3/t20-,23-,24+,25-,26+,27+,28-,30+,31-,32-,33-/m1/s1
InChIKeyOJHGJCBVOBTNBD-CBDLWOAUSA-N
MW528.77 g/mol
LogP7.17
Rot. Bonds7

About [(2R,3S,5S,8S,9S,10R,13R,14S,17R)-2-acetyloxy-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-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

[(2R,3S,5S,8S,9S,10R,13R,14S,17R)-2-acetyloxy-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-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 (PubChem CID 70466264) has the molecular formula C33H52O5 and a molecular weight of 528.77 g/mol. Its IUPAC name is [(2R,3S,5S,8S,9S,10R,13R,14S,17R)-2-acetyloxy-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-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.

Molecular Properties

Compound Name[(2R,3S,5S,8S,9S,10R,13R,14S,17R)-2-acetyloxy-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-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
PubChem CID70466264
Molecular FormulaC33H52O5
Molecular Weight528.77 g/mol
Exact Mass528.38
IUPAC Name[(2R,3S,5S,8S,9S,10R,13R,14S,17R)-2-acetyloxy-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-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
SMILESCC[C@H](C=C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](OC(C)=O)[C@H](OC(C)=O)C[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIInChI=1S/C33H52O5/c1-9-23(19(2)3)11-10-20(4)25-12-13-26-24-16-29(36)28-17-30(37-21(5)34)31(38-22(6)35)18-33(28,8)27(24)14-15-32(25,26)7/h10-11,19-20,23-28,30-31H,9,12-18H2,1-8H3/t20-,23-,24+,25-,26+,27+,28-,30+,31-,32-,33-/m1/s1
InChIKeyOJHGJCBVOBTNBD-CBDLWOAUSA-N
XLogP7.17
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.77
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R,3S,5S,8S,9S,10R,13R,14S,17R)-2-acetyloxy-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-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 with MolForge

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Related Compounds

(3S,10R,13R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 90138955
(3R,10R,13R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-3-fluoro-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 90138956
[(3S,5S,8R,10S,13R,17R)-7-acetyloxy-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 126582688
[(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 162928945
[(3S,10R,13R,17R)-17-[(Z,5S)-5-ethyl-6-methylhept-3-en-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 11641056
[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-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 12945161
[17-[(E)-5-ethyl-6-methylhept-3-en-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 5363284
[(8S,9S,10R,13R,14S,17R)-5-chloro-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 20831064
[17-(5-ethyl-6-methylhept-3-en-2-yl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 162974413
(3S,5R,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-3,5-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
CID 15488956
(2R,3S,5S,8S,9S,10R,13R,14S,17R)-2,3-dihydroxy-10,13-dimethyl-17-[(Z,2R)-pent-3-en-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 163262027
(2R,3S,5S,8S,9S,10R,13R,14S,17R)-2,3-dihydroxy-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 163262037

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5S,8S,9S,10R,13R,14S,17R)-2-acetyloxy-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-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?
The IUPAC name of [(2R,3S,5S,8S,9S,10R,13R,14S,17R)-2-acetyloxy-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-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 70466264) is [(2R,3S,5S,8S,9S,10R,13R,14S,17R)-2-acetyloxy-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-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.
What is the SMILES notation for [(2R,3S,5S,8S,9S,10R,13R,14S,17R)-2-acetyloxy-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-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?
The canonical SMILES for [(2R,3S,5S,8S,9S,10R,13R,14S,17R)-2-acetyloxy-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-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 is CC[C@H](C=C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](OC(C)=O)[C@H](OC(C)=O)C[C@]4(C)[C@H]3CC[C@]12C)C(C)C.
What is the InChIKey of [(2R,3S,5S,8S,9S,10R,13R,14S,17R)-2-acetyloxy-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-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?
The InChIKey is OJHGJCBVOBTNBD-CBDLWOAUSA-N. The full InChI is InChI=1S/C33H52O5/c1-9-23(19(2)3)11-10-20(4)25-12-13-26-24-16-29(36)28-17-30(37-21(5)34)31(38-22(6)35)18-33(28,8)27(24)14-15-32(25,26)7/h10-11,19-20,23-28,30-31H,9,12-18H2,1-8H3/t20-,23-,24+,25-,26+,27+,28-,30+,31-,32-,33-/m1/s1.
What are the key properties of [(2R,3S,5S,8S,9S,10R,13R,14S,17R)-2-acetyloxy-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-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?
[(2R,3S,5S,8S,9S,10R,13R,14S,17R)-2-acetyloxy-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-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 has a molecular weight of 528.77 g/mol, XLogP of 7.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5S,8S,9S,10R,13R,14S,17R)-2-acetyloxy-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-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 is sourced from PubChem (CID 70466264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).