4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-1-(2,2,5-trimethyl-3H-indol-1-yl)butan-1-one;methanol

C35H53NO2 — CID 167509964

IUPAC4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-1-(2,2,5-trimethyl-3H-indol-1-yl)butan-1-one;methanol
SMILESCO.Cc1ccc2c(c1)CC(C)(C)N2C(=O)CCCC1=CCC2C3CCC4CCCCC4(C)C3CCC12C
InChIInChI=1S/C34H49NO.CH4O/c1-23-12-17-30-24(21-23)22-32(2,3)35(30)31(36)11-8-10-26-14-16-28-27-15-13-25-9-6-7-19-33(25,4)29(27)18-20-34(26,28)5;1-2/h12,14,17,21,25,27-29H,6-11,13,15-16,18-20,22H2,1-5H3;2H,1H3
InChIKeyNWRFGMBRNLATOC-UHFFFAOYSA-N
MW519.81 g/mol
LogP8.41
Rot. Bonds4

About 4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-1-(2,2,5-trimethyl-3H-indol-1-yl)butan-1-one;methanol

4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-1-(2,2,5-trimethyl-3H-indol-1-yl)butan-1-one;methanol (PubChem CID 167509964) has the molecular formula C35H53NO2 and a molecular weight of 519.81 g/mol. Its IUPAC name is 4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-1-(2,2,5-trimethyl-3H-indol-1-yl)butan-1-one;methanol.

Molecular Properties

Compound Name4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-1-(2,2,5-trimethyl-3H-indol-1-yl)butan-1-one;methanol
PubChem CID167509964
Molecular FormulaC35H53NO2
Molecular Weight519.81 g/mol
Exact Mass519.41
IUPAC Name4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-1-(2,2,5-trimethyl-3H-indol-1-yl)butan-1-one;methanol
SMILESCO.Cc1ccc2c(c1)CC(C)(C)N2C(=O)CCCC1=CCC2C3CCC4CCCCC4(C)C3CCC12C
InChIInChI=1S/C34H49NO.CH4O/c1-23-12-17-30-24(21-23)22-32(2,3)35(30)31(36)11-8-10-26-14-16-28-27-15-13-25-9-6-7-19-33(25,4)29(27)18-20-34(26,28)5;1-2/h12,14,17,21,25,27-29H,6-11,13,15-16,18-20,22H2,1-5H3;2H,1H3
InChIKeyNWRFGMBRNLATOC-UHFFFAOYSA-N
XLogP8.41
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.81
LogP ≤ 58.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-1-(2,2,5-trimethyl-3H-indol-1-yl)butan-1-one;methanol with MolForge

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Related Compounds

(8R,9S,10S,13S,14S)-10,13-dimethyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 148919868
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
acetic acid;1-[(8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 175762663
1-(5,6-difluoro-2,3-dihydroindol-1-yl)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butan-1-one
CID 167509997
(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) trifluoromethanesulfonate
CID 19932518
[(5R,8R,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate
CID 88584280
(tert-butylamino) (8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 15485983
(2S)-2-[[(5R,8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 101467105
[(5R,8R,9R,10S,13S,14R,16R,17R)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] 4-methylbenzenesulfonate
CID 125030079
[(5R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate
CID 45043739
3-(2,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadec-14-enyl)pyridine
CID 76533728
(5S,8R,9S,10S,13S,14S,16E,17R)-10,13-dimethyl-16-[(4-methylphenyl)methylidene]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 99567196

Frequently Asked Questions

What is the IUPAC name of 4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-1-(2,2,5-trimethyl-3H-indol-1-yl)butan-1-one;methanol?
The IUPAC name of 4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-1-(2,2,5-trimethyl-3H-indol-1-yl)butan-1-one;methanol (CID 167509964) is 4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-1-(2,2,5-trimethyl-3H-indol-1-yl)butan-1-one;methanol.
What is the SMILES notation for 4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-1-(2,2,5-trimethyl-3H-indol-1-yl)butan-1-one;methanol?
The canonical SMILES for 4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-1-(2,2,5-trimethyl-3H-indol-1-yl)butan-1-one;methanol is CO.Cc1ccc2c(c1)CC(C)(C)N2C(=O)CCCC1=CCC2C3CCC4CCCCC4(C)C3CCC12C.
What is the InChIKey of 4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-1-(2,2,5-trimethyl-3H-indol-1-yl)butan-1-one;methanol?
The InChIKey is NWRFGMBRNLATOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49NO.CH4O/c1-23-12-17-30-24(21-23)22-32(2,3)35(30)31(36)11-8-10-26-14-16-28-27-15-13-25-9-6-7-19-33(25,4)29(27)18-20-34(26,28)5;1-2/h12,14,17,21,25,27-29H,6-11,13,15-16,18-20,22H2,1-5H3;2H,1H3.
What are the key properties of 4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-1-(2,2,5-trimethyl-3H-indol-1-yl)butan-1-one;methanol?
4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-1-(2,2,5-trimethyl-3H-indol-1-yl)butan-1-one;methanol has a molecular weight of 519.81 g/mol, XLogP of 8.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-1-(2,2,5-trimethyl-3H-indol-1-yl)butan-1-one;methanol is sourced from PubChem (CID 167509964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).