[(8S,9S,10R,13S,14S,17R)-17-acetyl-17-acetyloxy-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-11-yl] benzoate

C32H34O6 — CID 88762793

IUPAC[(8S,9S,10R,13S,14S,17R)-17-acetyl-17-acetyloxy-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-11-yl] benzoate
SMILESC=C1C(=C)[C@@]2(C)C(=CC1=O)C=C[C@@H]1[C@@H]2C(OC(=O)c2ccccc2)C[C@@]2(C)[C@H]1CC[C@]2(OC(C)=O)C(C)=O
InChIInChI=1S/C32H34O6/c1-18-19(2)31(6)23(16-26(18)35)12-13-24-25-14-15-32(20(3)33,38-21(4)34)30(25,5)17-27(28(24)31)37-29(36)22-10-8-7-9-11-22/h7-13,16,24-25,27-28H,1-2,14-15,17H2,3-6H3/t24-,25-,27?,28+,30-,31-,32-/m0/s1
InChIKeySMCWYAPDHUSUCA-GSZQQPRQSA-N
MW514.62 g/mol
LogP5.35
Rot. Bonds4

About [(8S,9S,10R,13S,14S,17R)-17-acetyl-17-acetyloxy-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-11-yl] benzoate

[(8S,9S,10R,13S,14S,17R)-17-acetyl-17-acetyloxy-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-11-yl] benzoate (PubChem CID 88762793) has the molecular formula C32H34O6 and a molecular weight of 514.62 g/mol. Its IUPAC name is [(8S,9S,10R,13S,14S,17R)-17-acetyl-17-acetyloxy-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-11-yl] benzoate.

Molecular Properties

Compound Name[(8S,9S,10R,13S,14S,17R)-17-acetyl-17-acetyloxy-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-11-yl] benzoate
PubChem CID88762793
Molecular FormulaC32H34O6
Molecular Weight514.62 g/mol
Exact Mass514.24
IUPAC Name[(8S,9S,10R,13S,14S,17R)-17-acetyl-17-acetyloxy-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-11-yl] benzoate
SMILESC=C1C(=C)[C@@]2(C)C(=CC1=O)C=C[C@@H]1[C@@H]2C(OC(=O)c2ccccc2)C[C@@]2(C)[C@H]1CC[C@]2(OC(C)=O)C(C)=O
InChIInChI=1S/C32H34O6/c1-18-19(2)31(6)23(16-26(18)35)12-13-24-25-14-15-32(20(3)33,38-21(4)34)30(25,5)17-27(28(24)31)37-29(36)22-10-8-7-9-11-22/h7-13,16,24-25,27-28H,1-2,14-15,17H2,3-6H3/t24-,25-,27?,28+,30-,31-,32-/m0/s1
InChIKeySMCWYAPDHUSUCA-GSZQQPRQSA-N
XLogP5.35
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.62
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(8S,9S,10R,13S,14S,17R)-17-acetyl-17-acetyloxy-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-11-yl] benzoate with MolForge

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Related Compounds

[(8R,9S,10R,13S,14S,17R)-17-acetyl-12-chloro-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate
CID 88760311
[(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-1,2-dimethylidene-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
CID 57262576
[(8R,9R,10S,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate
CID 7214496
[(8S,9R,10S,13R,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate
CID 11890611
[(1R,3aS,3bR,9aR,9bS,11aS)-1-acetyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,9,9b,10,11-octahydroindeno[4,5-h]isochromen-1-yl] acetate
CID 14999828
[(8S,9R,10S,11S,13S,14S,17R)-17-acetyl-17-ethoxy-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 25071453
[(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] 4-methoxybenzoate
CID 25070167
[(1R,2S,3S,5R,11S,12S,15R,16S)-15-acetyl-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl] acetate
CID 86314178
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] benzoate
CID 91703612
[(3R,8R,9S,10R,13S,14S,17R)-17-acetyl-3-chloro-3-hydroxy-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 24986179
[(8R,9S,10R,13S,14S,17R)-17-acetyl-13-methyl-3-oxo-1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 22798397
[(8R,9S,10S,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] 4-bromobutanoate
CID 88791073

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10R,13S,14S,17R)-17-acetyl-17-acetyloxy-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-11-yl] benzoate?
The IUPAC name of [(8S,9S,10R,13S,14S,17R)-17-acetyl-17-acetyloxy-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-11-yl] benzoate (CID 88762793) is [(8S,9S,10R,13S,14S,17R)-17-acetyl-17-acetyloxy-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-11-yl] benzoate.
What is the SMILES notation for [(8S,9S,10R,13S,14S,17R)-17-acetyl-17-acetyloxy-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-11-yl] benzoate?
The canonical SMILES for [(8S,9S,10R,13S,14S,17R)-17-acetyl-17-acetyloxy-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-11-yl] benzoate is C=C1C(=C)[C@@]2(C)C(=CC1=O)C=C[C@@H]1[C@@H]2C(OC(=O)c2ccccc2)C[C@@]2(C)[C@H]1CC[C@]2(OC(C)=O)C(C)=O.
What is the InChIKey of [(8S,9S,10R,13S,14S,17R)-17-acetyl-17-acetyloxy-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-11-yl] benzoate?
The InChIKey is SMCWYAPDHUSUCA-GSZQQPRQSA-N. The full InChI is InChI=1S/C32H34O6/c1-18-19(2)31(6)23(16-26(18)35)12-13-24-25-14-15-32(20(3)33,38-21(4)34)30(25,5)17-27(28(24)31)37-29(36)22-10-8-7-9-11-22/h7-13,16,24-25,27-28H,1-2,14-15,17H2,3-6H3/t24-,25-,27?,28+,30-,31-,32-/m0/s1.
What are the key properties of [(8S,9S,10R,13S,14S,17R)-17-acetyl-17-acetyloxy-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-11-yl] benzoate?
[(8S,9S,10R,13S,14S,17R)-17-acetyl-17-acetyloxy-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-11-yl] benzoate has a molecular weight of 514.62 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,10R,13S,14S,17R)-17-acetyl-17-acetyloxy-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-11-yl] benzoate is sourced from PubChem (CID 88762793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).