1-(4,6-difluoro-2,3-dihydroindol-1-yl)-4-[(3R,17S)-3,7-dihydroxy-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

C31H43F2NO3 — CID 167509893

IUPAC1-(4,6-difluoro-2,3-dihydroindol-1-yl)-4-[(3R,17S)-3,7-dihydroxy-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
SMILESCC12CC[C@@H](O)CC1CC(O)C1C2CCC2(C)C1CC[C@@H]2CCCC(=O)N1CCc2c(F)cc(F)cc21
InChIInChI=1S/C31H43F2NO3/c1-30-12-9-24-29(27(36)15-19-14-21(35)8-11-31(19,24)2)23(30)7-6-18(30)4-3-5-28(37)34-13-10-22-25(33)16-20(32)17-26(22)34/h16-19,21,23-24,27,29,35-36H,3-15H2,1-2H3/t18-,19?,21+,23?,24?,27?,29?,30?,31?/m0/s1
InChIKeySFVPCKMODRUQOV-JTWOYPSASA-N
MW515.69 g/mol
LogP6.01
Rot. Bonds4

About 1-(4,6-difluoro-2,3-dihydroindol-1-yl)-4-[(3R,17S)-3,7-dihydroxy-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

1-(4,6-difluoro-2,3-dihydroindol-1-yl)-4-[(3R,17S)-3,7-dihydroxy-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 (PubChem CID 167509893) has the molecular formula C31H43F2NO3 and a molecular weight of 515.69 g/mol. Its IUPAC name is 1-(4,6-difluoro-2,3-dihydroindol-1-yl)-4-[(3R,17S)-3,7-dihydroxy-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.

Molecular Properties

Compound Name1-(4,6-difluoro-2,3-dihydroindol-1-yl)-4-[(3R,17S)-3,7-dihydroxy-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
PubChem CID167509893
Molecular FormulaC31H43F2NO3
Molecular Weight515.69 g/mol
Exact Mass515.32
IUPAC Name1-(4,6-difluoro-2,3-dihydroindol-1-yl)-4-[(3R,17S)-3,7-dihydroxy-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
SMILESCC12CC[C@@H](O)CC1CC(O)C1C2CCC2(C)C1CC[C@@H]2CCCC(=O)N1CCc2c(F)cc(F)cc21
InChIInChI=1S/C31H43F2NO3/c1-30-12-9-24-29(27(36)15-19-14-21(35)8-11-31(19,24)2)23(30)7-6-18(30)4-3-5-28(37)34-13-10-22-25(33)16-20(32)17-26(22)34/h16-19,21,23-24,27,29,35-36H,3-15H2,1-2H3/t18-,19?,21+,23?,24?,27?,29?,30?,31?/m0/s1
InChIKeySFVPCKMODRUQOV-JTWOYPSASA-N
XLogP6.01
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.69
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(4,6-difluoro-2,3-dihydroindol-1-yl)-4-[(3R,17S)-3,7-dihydroxy-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 with MolForge

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Related Compounds

1-(6-fluoro-2,3-dihydroindol-1-yl)-4-[(3R,17S)-3-hydroxy-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 167509717
(4R)-1-(5,7-difluoro-2,3-dihydroindol-1-yl)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one
CID 167510444
[4-[(3R,7S,8S,9S,10S,13R,14S,17S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoylamino]methanesulfonic acid
CID 130436286
methyl 3-[(3R,5S,7S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate
CID 130196937
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
1-(4,5-difluoro-2,3-dihydroindol-1-yl)-3-[(1R,2S,5R,6R,9R,10S,12S,13S,16R,18S,20R)-16,20-dihydroxy-10-methoxy-13-methyl-6-pentacyclo[10.8.0.02,9.05,9.013,18]icosanyl]propan-1-one
CID 167510252
(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(5-fluoro-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)pentan-1-one
CID 167510328
4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17S)-3,7-dihydroxy-10,12,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
CID 155655665
4-[(3bS,4S,11aR)-4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl]-1-(1,3-dihydroisoindol-2-yl)butan-1-one
CID 170607002
4-[(8S)-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
CID 138654434
N-benzyl-3-[(3R,5S,7R,8S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanamide
CID 166678245
1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(3R)-3-hydroxy-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 167510104

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-difluoro-2,3-dihydroindol-1-yl)-4-[(3R,17S)-3,7-dihydroxy-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?
The IUPAC name of 1-(4,6-difluoro-2,3-dihydroindol-1-yl)-4-[(3R,17S)-3,7-dihydroxy-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 167509893) is 1-(4,6-difluoro-2,3-dihydroindol-1-yl)-4-[(3R,17S)-3,7-dihydroxy-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.
What is the SMILES notation for 1-(4,6-difluoro-2,3-dihydroindol-1-yl)-4-[(3R,17S)-3,7-dihydroxy-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?
The canonical SMILES for 1-(4,6-difluoro-2,3-dihydroindol-1-yl)-4-[(3R,17S)-3,7-dihydroxy-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 is CC12CC[C@@H](O)CC1CC(O)C1C2CCC2(C)C1CC[C@@H]2CCCC(=O)N1CCc2c(F)cc(F)cc21.
What is the InChIKey of 1-(4,6-difluoro-2,3-dihydroindol-1-yl)-4-[(3R,17S)-3,7-dihydroxy-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?
The InChIKey is SFVPCKMODRUQOV-JTWOYPSASA-N. The full InChI is InChI=1S/C31H43F2NO3/c1-30-12-9-24-29(27(36)15-19-14-21(35)8-11-31(19,24)2)23(30)7-6-18(30)4-3-5-28(37)34-13-10-22-25(33)16-20(32)17-26(22)34/h16-19,21,23-24,27,29,35-36H,3-15H2,1-2H3/t18-,19?,21+,23?,24?,27?,29?,30?,31?/m0/s1.
What are the key properties of 1-(4,6-difluoro-2,3-dihydroindol-1-yl)-4-[(3R,17S)-3,7-dihydroxy-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?
1-(4,6-difluoro-2,3-dihydroindol-1-yl)-4-[(3R,17S)-3,7-dihydroxy-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 has a molecular weight of 515.69 g/mol, XLogP of 6.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-difluoro-2,3-dihydroindol-1-yl)-4-[(3R,17S)-3,7-dihydroxy-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 is sourced from PubChem (CID 167509893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).