[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-oxoheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate

C33H46O3 — CID 99567922

IUPAC[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-oxoheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
SMILESCC(=O)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H46O3/c1-22(9-8-10-23(2)34)28-15-16-29-27-14-13-25-21-26(36-31(35)24-11-6-5-7-12-24)17-19-32(25,3)30(27)18-20-33(28,29)4/h5-7,11-13,22,26-30H,8-10,14-21H2,1-4H3/t22-,26-,27+,28-,29+,30+,32+,33-/m1/s1
InChIKeyUEAHDXNBOHLSCM-AFUHFFGOSA-N
MW490.73 g/mol
LogP8.19
Rot. Bonds7

About [(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-oxoheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate

[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-oxoheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate (PubChem CID 99567922) has the molecular formula C33H46O3 and a molecular weight of 490.73 g/mol. Its IUPAC name is [(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-oxoheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate.

Molecular Properties

Compound Name[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-oxoheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
PubChem CID99567922
Molecular FormulaC33H46O3
Molecular Weight490.73 g/mol
Exact Mass490.34
IUPAC Name[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-oxoheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
SMILESCC(=O)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H46O3/c1-22(9-8-10-23(2)34)28-15-16-29-27-14-13-25-21-26(36-31(35)24-11-6-5-7-12-24)17-19-32(25,3)30(27)18-20-33(28,29)4/h5-7,11-13,22,26-30H,8-10,14-21H2,1-4H3/t22-,26-,27+,28-,29+,30+,32+,33-/m1/s1
InChIKeyUEAHDXNBOHLSCM-AFUHFFGOSA-N
XLogP8.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.73
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-oxoheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate with MolForge

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Related Compounds

[(3S,8R,9R,10R,13S,14R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 53393669
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate;ethane;methanamine
CID 158498256
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-oxopentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 139613266
[(3S,8S,9S,10S,13S,14S,17S)-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 70167439
[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 70167438
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-benzoylbenzoate
CID 10908100
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pyridine-3-carboxylate
CID 99565440
[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methoxybenzoate
CID 99568100
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R,3E)-6-methylhepta-3,5-dien-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 170082005
[(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-chlorobenzoate
CID 124897689
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-ethynylbenzoate
CID 90353765
[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-6-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 90806700

Frequently Asked Questions

What is the IUPAC name of [(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-oxoheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate?
The IUPAC name of [(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-oxoheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate (CID 99567922) is [(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-oxoheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate.
What is the SMILES notation for [(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-oxoheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate?
The canonical SMILES for [(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-oxoheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate is CC(=O)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-oxoheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate?
The InChIKey is UEAHDXNBOHLSCM-AFUHFFGOSA-N. The full InChI is InChI=1S/C33H46O3/c1-22(9-8-10-23(2)34)28-15-16-29-27-14-13-25-21-26(36-31(35)24-11-6-5-7-12-24)17-19-32(25,3)30(27)18-20-33(28,29)4/h5-7,11-13,22,26-30H,8-10,14-21H2,1-4H3/t22-,26-,27+,28-,29+,30+,32+,33-/m1/s1.
What are the key properties of [(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-oxoheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate?
[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-oxoheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate has a molecular weight of 490.73 g/mol, XLogP of 8.19, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-oxoheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate is sourced from PubChem (CID 99567922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).