6-[(8R,9S,10S,13R,17S)-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-4,6-dioxohexanamide

C25H35NO4 — CID 154477490

IUPAC6-[(8R,9S,10S,13R,17S)-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-4,6-dioxohexanamide
SMILESC[C@]12CC[C@H]3[C@@H](CCC4CCCC[C@@]43C)C1=CC(=O)[C@@H]2C(=O)CC(=O)CCC(N)=O
InChIInChI=1S/C25H35NO4/c1-24-11-4-3-5-15(24)6-8-17-18(24)10-12-25(2)19(17)14-21(29)23(25)20(28)13-16(27)7-9-22(26)30/h14-15,17-18,23H,3-13H2,1-2H3,(H2,26,30)/t15?,17-,18+,23+,24+,25+/m1/s1
InChIKeyIQPVNVWXFWYDTO-OFQJRDFUSA-N
MW413.56 g/mol
LogP3.93
Rot. Bonds6

About 6-[(8R,9S,10S,13R,17S)-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-4,6-dioxohexanamide

6-[(8R,9S,10S,13R,17S)-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-4,6-dioxohexanamide (PubChem CID 154477490) has the molecular formula C25H35NO4 and a molecular weight of 413.56 g/mol. Its IUPAC name is 6-[(8R,9S,10S,13R,17S)-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-4,6-dioxohexanamide.

Molecular Properties

Compound Name6-[(8R,9S,10S,13R,17S)-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-4,6-dioxohexanamide
PubChem CID154477490
Molecular FormulaC25H35NO4
Molecular Weight413.56 g/mol
Exact Mass413.26
IUPAC Name6-[(8R,9S,10S,13R,17S)-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-4,6-dioxohexanamide
SMILESC[C@]12CC[C@H]3[C@@H](CCC4CCCC[C@@]43C)C1=CC(=O)[C@@H]2C(=O)CC(=O)CCC(N)=O
InChIInChI=1S/C25H35NO4/c1-24-11-4-3-5-15(24)6-8-17-18(24)10-12-25(2)19(17)14-21(29)23(25)20(28)13-16(27)7-9-22(26)30/h14-15,17-18,23H,3-13H2,1-2H3,(H2,26,30)/t15?,17-,18+,23+,24+,25+/m1/s1
InChIKeyIQPVNVWXFWYDTO-OFQJRDFUSA-N
XLogP3.93
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 6-[(8R,9S,10S,13R,17S)-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-4,6-dioxohexanamide with MolForge

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Related Compounds

17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 620772
2-[(5R,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetamide
CID 141124643
(8R,9S,10S,13R,17R)-17-ethenyl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,17-decahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
CID 67237053
1-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one
CID 140983658
[(10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene)amino]thiourea
CID 71834069
2-[(2Z)-2-[(5R,8R,9R,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazinyl]-2-oxoacetic acid
CID 124897208
(8R,9S,10R,13S)-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12-decahydro-1H-cyclopenta[a]phenanthrene-16,17-dione
CID 66825378
(5R,8R,9S,10S,13S,14S)-15-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one
CID 154182860
1-[(5R,8R,9S,10S,13R,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 125035479
(5R,8S,9R,10R,13S,14R)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one
CID 125027877
(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 7060918
(3aS,7aS)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylic acid
CID 154722372

Frequently Asked Questions

What is the IUPAC name of 6-[(8R,9S,10S,13R,17S)-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-4,6-dioxohexanamide?
The IUPAC name of 6-[(8R,9S,10S,13R,17S)-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-4,6-dioxohexanamide (CID 154477490) is 6-[(8R,9S,10S,13R,17S)-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-4,6-dioxohexanamide.
What is the SMILES notation for 6-[(8R,9S,10S,13R,17S)-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-4,6-dioxohexanamide?
The canonical SMILES for 6-[(8R,9S,10S,13R,17S)-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-4,6-dioxohexanamide is C[C@]12CC[C@H]3[C@@H](CCC4CCCC[C@@]43C)C1=CC(=O)[C@@H]2C(=O)CC(=O)CCC(N)=O.
What is the InChIKey of 6-[(8R,9S,10S,13R,17S)-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-4,6-dioxohexanamide?
The InChIKey is IQPVNVWXFWYDTO-OFQJRDFUSA-N. The full InChI is InChI=1S/C25H35NO4/c1-24-11-4-3-5-15(24)6-8-17-18(24)10-12-25(2)19(17)14-21(29)23(25)20(28)13-16(27)7-9-22(26)30/h14-15,17-18,23H,3-13H2,1-2H3,(H2,26,30)/t15?,17-,18+,23+,24+,25+/m1/s1.
What are the key properties of 6-[(8R,9S,10S,13R,17S)-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-4,6-dioxohexanamide?
6-[(8R,9S,10S,13R,17S)-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-4,6-dioxohexanamide has a molecular weight of 413.56 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(8R,9S,10S,13R,17S)-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-4,6-dioxohexanamide is sourced from PubChem (CID 154477490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).