(7-benzoyloxy-4a,4b,8-trimethyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl) benzoate

C31H38O4 — CID 3437607

IUPAC(7-benzoyloxy-4a,4b,8-trimethyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl) benzoate
SMILESCC1C(OC(=O)c2ccccc2)CCC2(C)C1CCC1CC(OC(=O)c3ccccc3)CCC12C
InChIInChI=1S/C31H38O4/c1-21-26-15-14-24-20-25(34-28(32)22-10-6-4-7-11-22)16-18-30(24,2)31(26,3)19-17-27(21)35-29(33)23-12-8-5-9-13-23/h4-13,21,24-27H,14-20H2,1-3H3
InChIKeyKLWFOZGDHXPYQR-UHFFFAOYSA-N
MW474.64 g/mol
LogP7.09
Rot. Bonds4

About (7-benzoyloxy-4a,4b,8-trimethyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl) benzoate

(7-benzoyloxy-4a,4b,8-trimethyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl) benzoate (PubChem CID 3437607) has the molecular formula C31H38O4 and a molecular weight of 474.64 g/mol. Its IUPAC name is (7-benzoyloxy-4a,4b,8-trimethyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl) benzoate.

Molecular Properties

Compound Name(7-benzoyloxy-4a,4b,8-trimethyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl) benzoate
PubChem CID3437607
Molecular FormulaC31H38O4
Molecular Weight474.64 g/mol
Exact Mass474.28
IUPAC Name(7-benzoyloxy-4a,4b,8-trimethyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl) benzoate
SMILESCC1C(OC(=O)c2ccccc2)CCC2(C)C1CCC1CC(OC(=O)c3ccccc3)CCC12C
InChIInChI=1S/C31H38O4/c1-21-26-15-14-24-20-25(34-28(32)22-10-6-4-7-11-22)16-18-30(24,2)31(26,3)19-17-27(21)35-29(33)23-12-8-5-9-13-23/h4-13,21,24-27H,14-20H2,1-3H3
InChIKeyKLWFOZGDHXPYQR-UHFFFAOYSA-N
XLogP7.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.64
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 122380168
[(3S,5R,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-11-benzoyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 53252335
[(3R,5S,10S)-17-carbonobromidoyl-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 90243170
(4-hydroxy-4-methylcyclohexyl) benzoate
CID 13082683
[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
[(2S,4aS,7S)-7-hydroxy-4a-methyl-2,3,4,7,8,8a-hexahydro-1H-naphthalen-2-yl] benzoate
CID 11312202
[(3S,5S,8R,9S,10S,12S,13S,14S,17S)-17-acetyl-12-benzoyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 99571809
(17-acetyl-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl) benzoate
CID 14351379
[(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
[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzoate
CID 100810555
[(3R,5S,8S,9R,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 11896126
[(3S,5S,8S,9S,10S,13S,14S,17S)-17-benzoyloxy-10,13-dimethyl-7-methylidene-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 11868160

Frequently Asked Questions

What is the IUPAC name of (7-benzoyloxy-4a,4b,8-trimethyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl) benzoate?
The IUPAC name of (7-benzoyloxy-4a,4b,8-trimethyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl) benzoate (CID 3437607) is (7-benzoyloxy-4a,4b,8-trimethyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl) benzoate.
What is the SMILES notation for (7-benzoyloxy-4a,4b,8-trimethyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl) benzoate?
The canonical SMILES for (7-benzoyloxy-4a,4b,8-trimethyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl) benzoate is CC1C(OC(=O)c2ccccc2)CCC2(C)C1CCC1CC(OC(=O)c3ccccc3)CCC12C.
What is the InChIKey of (7-benzoyloxy-4a,4b,8-trimethyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl) benzoate?
The InChIKey is KLWFOZGDHXPYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38O4/c1-21-26-15-14-24-20-25(34-28(32)22-10-6-4-7-11-22)16-18-30(24,2)31(26,3)19-17-27(21)35-29(33)23-12-8-5-9-13-23/h4-13,21,24-27H,14-20H2,1-3H3.
What are the key properties of (7-benzoyloxy-4a,4b,8-trimethyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl) benzoate?
(7-benzoyloxy-4a,4b,8-trimethyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl) benzoate has a molecular weight of 474.64 g/mol, XLogP of 7.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-benzoyloxy-4a,4b,8-trimethyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl) benzoate is sourced from PubChem (CID 3437607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).