N-[(4-fluoro-3-methylphenyl)methyl]-9-hydroxy-1,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide

C35H52FNO2 — CID 145495212

IUPACN-[(4-fluoro-3-methylphenyl)methyl]-9-hydroxy-1,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide
SMILESCc1cc(CNC(=O)C23CCC(C)C2C2CCC4C(C)(CCC5C(C)(C)C(O)CCC54C)C2CC3)ccc1F
InChIInChI=1S/C35H52FNO2/c1-21-11-17-35(31(39)37-20-23-7-9-26(36)22(2)19-23)18-12-25-24(30(21)35)8-10-28-33(25,5)15-13-27-32(3,4)29(38)14-16-34(27,28)6/h7,9,19,21,24-25,27-30,38H,8,10-18,20H2,1-6H3,(H,37,39)
InChIKeyIMDPPLYBGBENNT-UHFFFAOYSA-N
MW537.80 g/mol
LogP7.82
Rot. Bonds3

About N-[(4-fluoro-3-methylphenyl)methyl]-9-hydroxy-1,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide

N-[(4-fluoro-3-methylphenyl)methyl]-9-hydroxy-1,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide (PubChem CID 145495212) has the molecular formula C35H52FNO2 and a molecular weight of 537.80 g/mol. Its IUPAC name is N-[(4-fluoro-3-methylphenyl)methyl]-9-hydroxy-1,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide.

Molecular Properties

Compound NameN-[(4-fluoro-3-methylphenyl)methyl]-9-hydroxy-1,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide
PubChem CID145495212
Molecular FormulaC35H52FNO2
Molecular Weight537.80 g/mol
Exact Mass537.40
IUPAC NameN-[(4-fluoro-3-methylphenyl)methyl]-9-hydroxy-1,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide
SMILESCc1cc(CNC(=O)C23CCC(C)C2C2CCC4C(C)(CCC5C(C)(C)C(O)CCC54C)C2CC3)ccc1F
InChIInChI=1S/C35H52FNO2/c1-21-11-17-35(31(39)37-20-23-7-9-26(36)22(2)19-23)18-12-25-24(30(21)35)8-10-28-33(25,5)15-13-27-32(3,4)29(38)14-16-34(27,28)6/h7,9,19,21,24-25,27-30,38H,8,10-18,20H2,1-6H3,(H,37,39)
InChIKeyIMDPPLYBGBENNT-UHFFFAOYSA-N
XLogP7.82
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.80
LogP ≤ 57.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze N-[(4-fluoro-3-methylphenyl)methyl]-9-hydroxy-1,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide with MolForge

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Related Compounds

ethane;9-hydroxy-1,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid;prop-1-ene
CID 142271880
ethane;formamide;9-hydroxy-5b,8,8,11a-tetramethyl-N-[[3-[(2-methylphenyl)methyl]phenyl]methyl]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide;methane;prop-1-ene
CID 145495255
4-[[[9-(3,3-dimethyl-4-oxobutanoyl)oxy-1,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoic acid
CID 145477900
4-[[[3-[2-[(9-hydroxy-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl)amino]ethyl]benzoyl]amino]methyl]benzoic acid
CID 145495103
1,5b,8,8,11a-pentamethyl-3a-[(E)-prop-1-enyl]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol
CID 143815750
benzoic acid;N-[[3-(2,2-dimethylpropyl)phenyl]methyl]-9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide;formamide;prop-1-ene
CID 145494941
4-[[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoic acid
CID 59783395
(1R,3aR,5bS,9R,11aR)-3a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol
CID 163045538
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-N-[(4-methoxyphenyl)methyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide
CID 59783420
3-[(4bR,7S)-7-hydroxy-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-1-yl]-N-[(3-methylphenyl)methyl]propanamide
CID 171785036
benzyl (7aR,11bS,13bR)-9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate;ethane;prop-1-ene
CID 144681840
methyl (1R,3aS,5bS,9R,10R,11aR)-9,10-dihydroxy-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
CID 118403985

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-3-methylphenyl)methyl]-9-hydroxy-1,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide?
The IUPAC name of N-[(4-fluoro-3-methylphenyl)methyl]-9-hydroxy-1,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide (CID 145495212) is N-[(4-fluoro-3-methylphenyl)methyl]-9-hydroxy-1,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide.
What is the SMILES notation for N-[(4-fluoro-3-methylphenyl)methyl]-9-hydroxy-1,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide?
The canonical SMILES for N-[(4-fluoro-3-methylphenyl)methyl]-9-hydroxy-1,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide is Cc1cc(CNC(=O)C23CCC(C)C2C2CCC4C(C)(CCC5C(C)(C)C(O)CCC54C)C2CC3)ccc1F.
What is the InChIKey of N-[(4-fluoro-3-methylphenyl)methyl]-9-hydroxy-1,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide?
The InChIKey is IMDPPLYBGBENNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52FNO2/c1-21-11-17-35(31(39)37-20-23-7-9-26(36)22(2)19-23)18-12-25-24(30(21)35)8-10-28-33(25,5)15-13-27-32(3,4)29(38)14-16-34(27,28)6/h7,9,19,21,24-25,27-30,38H,8,10-18,20H2,1-6H3,(H,37,39).
What are the key properties of N-[(4-fluoro-3-methylphenyl)methyl]-9-hydroxy-1,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide?
N-[(4-fluoro-3-methylphenyl)methyl]-9-hydroxy-1,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide has a molecular weight of 537.80 g/mol, XLogP of 7.82, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoro-3-methylphenyl)methyl]-9-hydroxy-1,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide is sourced from PubChem (CID 145495212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).