[(3S,5S,10S,13R,14R,17R)-14-(2-ethoxy-2-oxoethyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-15-oxo-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate

C38H54O5 — CID 67924050

IUPAC[(3S,5S,10S,13R,14R,17R)-14-(2-ethoxy-2-oxoethyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-15-oxo-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
SMILESCCOC(=O)C[C@@]12C(=O)C[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CCC1=C2CC[C@H]2C[C@@H](OC(=O)c3ccccc3)CC[C@]12C
InChIInChI=1S/C38H54O5/c1-7-42-34(40)24-38-31-17-16-28-22-29(43-35(41)27-14-9-8-10-15-27)18-20-36(28,5)30(31)19-21-37(38,6)32(23-33(38)39)26(4)13-11-12-25(2)3/h8-10,14-15,25-26,28-29,32H,7,11-13,16-24H2,1-6H3/t26-,28+,29+,32-,36+,37-,38-/m1/s1
InChIKeyJICDQHVUBZQDQW-UVOVCYSJSA-N
MW590.85 g/mol
LogP8.90
Rot. Bonds10

About [(3S,5S,10S,13R,14R,17R)-14-(2-ethoxy-2-oxoethyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-15-oxo-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate

[(3S,5S,10S,13R,14R,17R)-14-(2-ethoxy-2-oxoethyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-15-oxo-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate (PubChem CID 67924050) has the molecular formula C38H54O5 and a molecular weight of 590.85 g/mol. Its IUPAC name is [(3S,5S,10S,13R,14R,17R)-14-(2-ethoxy-2-oxoethyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-15-oxo-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate.

Molecular Properties

Compound Name[(3S,5S,10S,13R,14R,17R)-14-(2-ethoxy-2-oxoethyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-15-oxo-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
PubChem CID67924050
Molecular FormulaC38H54O5
Molecular Weight590.85 g/mol
Exact Mass590.40
IUPAC Name[(3S,5S,10S,13R,14R,17R)-14-(2-ethoxy-2-oxoethyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-15-oxo-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
SMILESCCOC(=O)C[C@@]12C(=O)C[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CCC1=C2CC[C@H]2C[C@@H](OC(=O)c3ccccc3)CC[C@]12C
InChIInChI=1S/C38H54O5/c1-7-42-34(40)24-38-31-17-16-28-22-29(43-35(41)27-14-9-8-10-15-27)18-20-36(28,5)30(31)19-21-37(38,6)32(23-33(38)39)26(4)13-11-12-25(2)3/h8-10,14-15,25-26,28-29,32H,7,11-13,16-24H2,1-6H3/t26-,28+,29+,32-,36+,37-,38-/m1/s1
InChIKeyJICDQHVUBZQDQW-UVOVCYSJSA-N
XLogP8.90
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.85
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3S,5S,10S,13R,14R,17R)-14-(2-ethoxy-2-oxoethyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-15-oxo-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[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
[(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
[(3S,5R,10S,13R,14R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-15-oxo-14-(tritritiomethyl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 10007808
[(3S,10S,13R,14R,17S)-14-(2-ethoxy-2-oxoethyl)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-15-(trifluoromethylsulfonyloxy)-2,3,5,6,7,11,12,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 88512451
ethyl 2-[(3S,5S,10S,13R,14R,17S)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,11,12,17-decahydrocyclopenta[a]phenanthren-14-yl]acetate
CID 67924091
[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
[(3S,5R,9R,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 14035700
[(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
4-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-15-oxo-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-14-yl]butanoic acid
CID 67924101
[(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-nitro-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 125029839
[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-nitro-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 99574950
[(1R,2R,5R,7R,9S,10S,11S,12R,15S,16R)-10-hydroxy-2,16-dimethyl-15-[(2S)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] benzoate
CID 125031557

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,10S,13R,14R,17R)-14-(2-ethoxy-2-oxoethyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-15-oxo-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate?
The IUPAC name of [(3S,5S,10S,13R,14R,17R)-14-(2-ethoxy-2-oxoethyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-15-oxo-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate (CID 67924050) is [(3S,5S,10S,13R,14R,17R)-14-(2-ethoxy-2-oxoethyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-15-oxo-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate.
What is the SMILES notation for [(3S,5S,10S,13R,14R,17R)-14-(2-ethoxy-2-oxoethyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-15-oxo-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate?
The canonical SMILES for [(3S,5S,10S,13R,14R,17R)-14-(2-ethoxy-2-oxoethyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-15-oxo-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate is CCOC(=O)C[C@@]12C(=O)C[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CCC1=C2CC[C@H]2C[C@@H](OC(=O)c3ccccc3)CC[C@]12C.
What is the InChIKey of [(3S,5S,10S,13R,14R,17R)-14-(2-ethoxy-2-oxoethyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-15-oxo-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate?
The InChIKey is JICDQHVUBZQDQW-UVOVCYSJSA-N. The full InChI is InChI=1S/C38H54O5/c1-7-42-34(40)24-38-31-17-16-28-22-29(43-35(41)27-14-9-8-10-15-27)18-20-36(28,5)30(31)19-21-37(38,6)32(23-33(38)39)26(4)13-11-12-25(2)3/h8-10,14-15,25-26,28-29,32H,7,11-13,16-24H2,1-6H3/t26-,28+,29+,32-,36+,37-,38-/m1/s1.
What are the key properties of [(3S,5S,10S,13R,14R,17R)-14-(2-ethoxy-2-oxoethyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-15-oxo-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate?
[(3S,5S,10S,13R,14R,17R)-14-(2-ethoxy-2-oxoethyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-15-oxo-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate has a molecular weight of 590.85 g/mol, XLogP of 8.90, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,10S,13R,14R,17R)-14-(2-ethoxy-2-oxoethyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-15-oxo-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate is sourced from PubChem (CID 67924050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).