5-butyl-6-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-3-phenylpyran-2-one

C33H36O3 — CID 164678660

IUPAC5-butyl-6-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-3-phenylpyran-2-one
SMILESCCCCc1cc(-c2ccccc2)c(=O)oc1-c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C33H36O3/c1-3-4-8-23-20-28(21-9-6-5-7-10-21)32(35)36-31(23)24-12-13-25-22(19-24)11-14-27-26(25)17-18-33(2)29(27)15-16-30(33)34/h5-7,9-10,12-13,19-20,26-27,29H,3-4,8,11,14-18H2,1-2H3/t26-,27-,29+,33+/m1/s1
InChIKeyWHAKAJNEPWKOAT-DWKHMPKNSA-N
MW480.65 g/mol
LogP7.74
Rot. Bonds5

About 5-butyl-6-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-3-phenylpyran-2-one

5-butyl-6-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-3-phenylpyran-2-one (PubChem CID 164678660) has the molecular formula C33H36O3 and a molecular weight of 480.65 g/mol. Its IUPAC name is 5-butyl-6-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-3-phenylpyran-2-one.

Molecular Properties

Compound Name5-butyl-6-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-3-phenylpyran-2-one
PubChem CID164678660
Molecular FormulaC33H36O3
Molecular Weight480.65 g/mol
Exact Mass480.27
IUPAC Name5-butyl-6-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-3-phenylpyran-2-one
SMILESCCCCc1cc(-c2ccccc2)c(=O)oc1-c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C33H36O3/c1-3-4-8-23-20-28(21-9-6-5-7-10-21)32(35)36-31(23)24-12-13-25-22(19-24)11-14-27-26(25)17-18-33(2)29(27)15-16-30(33)34/h5-7,9-10,12-13,19-20,26-27,29H,3-4,8,11,14-18H2,1-2H3/t26-,27-,29+,33+/m1/s1
InChIKeyWHAKAJNEPWKOAT-DWKHMPKNSA-N
XLogP7.74
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.65
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-butyl-6-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-3-phenylpyran-2-one with MolForge

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Related Compounds

[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl](211At)astatine-211
CID 166025844
(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;propanoic acid
CID 70249136
(8R,9S,13S,14R)-3-(hydroxymethyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 129437989
(8R,9S,13S,14S)-13-methyl-3-tridecanoyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 134850619
(8R,9S,13S,14S)-3-[5-[(E,1R)-1,3-diphenylprop-2-enyl]furan-2-yl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 138984845
ethane;(14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 145187135
(8S,9S,13S,14R)-3-ethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 51676413
sodium;hydride;(8S,9R,13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 173174187
(8R,9S,13S,14S)-3-(dideuteriomethyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 166444892
[(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 6710682
2-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]propanal
CID 10913931
(8R,9S,13S,14S)-13-methyl-3-[(S)-methylsulfinyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 130405353

Frequently Asked Questions

What is the IUPAC name of 5-butyl-6-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-3-phenylpyran-2-one?
The IUPAC name of 5-butyl-6-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-3-phenylpyran-2-one (CID 164678660) is 5-butyl-6-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-3-phenylpyran-2-one.
What is the SMILES notation for 5-butyl-6-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-3-phenylpyran-2-one?
The canonical SMILES for 5-butyl-6-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-3-phenylpyran-2-one is CCCCc1cc(-c2ccccc2)c(=O)oc1-c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of 5-butyl-6-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-3-phenylpyran-2-one?
The InChIKey is WHAKAJNEPWKOAT-DWKHMPKNSA-N. The full InChI is InChI=1S/C33H36O3/c1-3-4-8-23-20-28(21-9-6-5-7-10-21)32(35)36-31(23)24-12-13-25-22(19-24)11-14-27-26(25)17-18-33(2)29(27)15-16-30(33)34/h5-7,9-10,12-13,19-20,26-27,29H,3-4,8,11,14-18H2,1-2H3/t26-,27-,29+,33+/m1/s1.
What are the key properties of 5-butyl-6-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-3-phenylpyran-2-one?
5-butyl-6-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-3-phenylpyran-2-one has a molecular weight of 480.65 g/mol, XLogP of 7.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-6-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-3-phenylpyran-2-one is sourced from PubChem (CID 164678660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).