[(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

C34H48O3 — CID 54040756

IUPAC[(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
SMILESCC(C)CCC[C@@H](C)[C@H]1CC(=O)C2=C3CC[C@H]4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C34H48O3/c1-22(2)10-9-11-23(3)29-21-30(35)31-27-15-14-25-20-26(37-32(36)24-12-7-6-8-13-24)16-18-33(25,4)28(27)17-19-34(29,31)5/h6-8,12-13,22-23,25-26,28-29H,9-11,14-21H2,1-5H3/t23-,25+,26-,28+,29-,33+,34-/m1/s1
InChIKeyLMDRRDOKHXJHEJ-DIWKDGDWSA-N
MW504.76 g/mol
LogP8.58
Rot. Bonds7

About [(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

[(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 (PubChem CID 54040756) has the molecular formula C34H48O3 and a molecular weight of 504.76 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID54040756
Molecular FormulaC34H48O3
Molecular Weight504.76 g/mol
Exact Mass504.36
IUPAC Name[(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
SMILESCC(C)CCC[C@@H](C)[C@H]1CC(=O)C2=C3CC[C@H]4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C34H48O3/c1-22(2)10-9-11-23(3)29-21-30(35)31-27-15-14-25-20-26(37-32(36)24-12-7-6-8-13-24)16-18-33(25,4)28(27)17-19-34(29,31)5/h6-8,12-13,22-23,25-26,28-29H,9-11,14-21H2,1-5H3/t23-,25+,26-,28+,29-,33+,34-/m1/s1
InChIKeyLMDRRDOKHXJHEJ-DIWKDGDWSA-N
XLogP8.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.76
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(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 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
(3S,5S,9R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-15-one
CID 70292293
[(5S,9R,10S,13R,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 67830004
(3S,5S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-pyridin-1-ium-1-yl-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-15-one
CID 22811050
[(3S,5S,9R,10S,13R,17R)-10,13-dimethyl-15-oxo-17-[(2R)-6,7,7,7-tetrafluoro-6-(trifluoromethyl)heptan-2-yl]-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 15231301
[(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
(5R,9R,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-15-one
CID 86736983
[(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
[(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
[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-benzoylbenzoate
CID 10746095
[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,5S,9R,10S,13R,17R)-3-hydroxy-17-[(2R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-15-one
CID 15231300

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)CCC[C@@H](C)[C@H]1CC(=O)C2=C3CC[C@H]4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of [(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?
The InChIKey is LMDRRDOKHXJHEJ-DIWKDGDWSA-N. The full InChI is InChI=1S/C34H48O3/c1-22(2)10-9-11-23(3)29-21-30(35)31-27-15-14-25-20-26(37-32(36)24-12-7-6-8-13-24)16-18-33(25,4)28(27)17-19-34(29,31)5/h6-8,12-13,22-23,25-26,28-29H,9-11,14-21H2,1-5H3/t23-,25+,26-,28+,29-,33+,34-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 504.76 g/mol, XLogP of 8.58, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 54040756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).