[(3R,5S,10S,13S,14S,17R)-17-[(1S)-1-benzoyloxyethyl]-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate

C35H40O5 — CID 125032260

IUPAC[(3R,5S,10S,13S,14S,17R)-17-[(1S)-1-benzoyloxyethyl]-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate
SMILESC[C@H](OC(=O)c1ccccc1)[C@@H]1CC[C@@H]2C3=C(C(=O)C[C@@]21C)[C@@]1(C)CC[C@@H](OC(=O)c2ccccc2)C[C@@H]1CC3
InChIInChI=1S/C35H40O5/c1-22(39-32(37)23-10-6-4-7-11-23)28-16-17-29-27-15-14-25-20-26(40-33(38)24-12-8-5-9-13-24)18-19-34(25,2)31(27)30(36)21-35(28,29)3/h4-13,22,25-26,28-29H,14-21H2,1-3H3/t22-,25-,26+,28-,29+,34-,35+/m0/s1
InChIKeyWDFQMBJDBZUZNP-VTCVYGMESA-N
MW540.70 g/mol
LogP7.36
Rot. Bonds5

About [(3R,5S,10S,13S,14S,17R)-17-[(1S)-1-benzoyloxyethyl]-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate

[(3R,5S,10S,13S,14S,17R)-17-[(1S)-1-benzoyloxyethyl]-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate (PubChem CID 125032260) has the molecular formula C35H40O5 and a molecular weight of 540.70 g/mol. Its IUPAC name is [(3R,5S,10S,13S,14S,17R)-17-[(1S)-1-benzoyloxyethyl]-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate.

Molecular Properties

Compound Name[(3R,5S,10S,13S,14S,17R)-17-[(1S)-1-benzoyloxyethyl]-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate
PubChem CID125032260
Molecular FormulaC35H40O5
Molecular Weight540.70 g/mol
Exact Mass540.29
IUPAC Name[(3R,5S,10S,13S,14S,17R)-17-[(1S)-1-benzoyloxyethyl]-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate
SMILESC[C@H](OC(=O)c1ccccc1)[C@@H]1CC[C@@H]2C3=C(C(=O)C[C@@]21C)[C@@]1(C)CC[C@@H](OC(=O)c2ccccc2)C[C@@H]1CC3
InChIInChI=1S/C35H40O5/c1-22(39-32(37)23-10-6-4-7-11-23)28-16-17-29-27-15-14-25-20-26(40-33(38)24-12-8-5-9-13-24)18-19-34(25,2)31(27)30(36)21-35(28,29)3/h4-13,22,25-26,28-29H,14-21H2,1-3H3/t22-,25-,26+,28-,29+,34-,35+/m0/s1
InChIKeyWDFQMBJDBZUZNP-VTCVYGMESA-N
XLogP7.36
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.70
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3R,5S,10S,13S,14S,17R)-17-[(1S)-1-benzoyloxyethyl]-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate with MolForge

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Related Compounds

[(3S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-11-oxo-1,2,3,4,5,6,7,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 57145395
[11-acetyloxy-17-(1-benzoyloxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 3545912
[(3R,5S,9R,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-15-oxo-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 54040756
[17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 163028703
[17-(1-benzoyloxyethyl)-9-bromo-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 4167878
[(3S,5S,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 14015160
[(3R,5R,10S,13R,14R,17S)-11-acetyloxy-17-[(1R)-1-acetyloxyethyl]-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124920327
[(1R)-1-[(3S,3aS,5aS,5bS,8S,9aS,10aR,10bS)-8-hydroxy-3a,5b-dimethyl-1,2,3,4,5,5a,6,7,8,9,9a,10,10a,10b-tetradecahydrocyclopenta[a]fluoren-3-yl]ethyl] benzoate
CID 101006998
[(3R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 54003331
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[17-(1-acetyloxyethyl)-13-hydroxy-10-methyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
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[(1R)-1-[(3S,3aS,5aS,5bS,8S,9aS,10aR,10bS)-3a,5b-dimethyl-8-(4-methylphenyl)sulfonyloxy-1,2,3,4,5,5a,6,7,8,9,9a,10,10a,10b-tetradecahydrocyclopenta[a]fluoren-3-yl]ethyl] benzoate
CID 101007001

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,10S,13S,14S,17R)-17-[(1S)-1-benzoyloxyethyl]-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate?
The IUPAC name of [(3R,5S,10S,13S,14S,17R)-17-[(1S)-1-benzoyloxyethyl]-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate (CID 125032260) is [(3R,5S,10S,13S,14S,17R)-17-[(1S)-1-benzoyloxyethyl]-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate.
What is the SMILES notation for [(3R,5S,10S,13S,14S,17R)-17-[(1S)-1-benzoyloxyethyl]-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate?
The canonical SMILES for [(3R,5S,10S,13S,14S,17R)-17-[(1S)-1-benzoyloxyethyl]-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate is C[C@H](OC(=O)c1ccccc1)[C@@H]1CC[C@@H]2C3=C(C(=O)C[C@@]21C)[C@@]1(C)CC[C@@H](OC(=O)c2ccccc2)C[C@@H]1CC3.
What is the InChIKey of [(3R,5S,10S,13S,14S,17R)-17-[(1S)-1-benzoyloxyethyl]-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate?
The InChIKey is WDFQMBJDBZUZNP-VTCVYGMESA-N. The full InChI is InChI=1S/C35H40O5/c1-22(39-32(37)23-10-6-4-7-11-23)28-16-17-29-27-15-14-25-20-26(40-33(38)24-12-8-5-9-13-24)18-19-34(25,2)31(27)30(36)21-35(28,29)3/h4-13,22,25-26,28-29H,14-21H2,1-3H3/t22-,25-,26+,28-,29+,34-,35+/m0/s1.
What are the key properties of [(3R,5S,10S,13S,14S,17R)-17-[(1S)-1-benzoyloxyethyl]-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate?
[(3R,5S,10S,13S,14S,17R)-17-[(1S)-1-benzoyloxyethyl]-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate has a molecular weight of 540.70 g/mol, XLogP of 7.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,10S,13S,14S,17R)-17-[(1S)-1-benzoyloxyethyl]-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate is sourced from PubChem (CID 125032260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).