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

C49H74N2O5 — CID 145494941

IUPACbenzoic 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
SMILESC=CC.CC(C)(C)Cc1cccc(CNC(=O)C23CCCC2C2CCC4C(C)(CCC5C(C)(C)C(O)CCC54C)C2CC3)c1.NC=O.O=C(O)c1ccccc1
InChIInChI=1S/C38H59NO2.C7H6O2.C3H6.CH3NO/c1-34(2,3)23-25-10-8-11-26(22-25)24-39-33(41)38-18-9-12-29(38)27-13-14-31-36(6,28(27)15-21-38)19-16-30-35(4,5)32(40)17-20-37(30,31)7;8-7(9)6-4-2-1-3-5-6;1-3-2;2-1-3/h8,10-11,22,27-32,40H,9,12-21,23-24H2,1-7H3,(H,39,41);1-5H,(H,8,9);3H,1H2,2H3;1H,(H2,2,3)
InChIKeyGXUSQAUGPNSSSS-UHFFFAOYSA-N
MW771.14 g/mol
LogP10.40
Rot. Bonds5

About 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

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 (PubChem CID 145494941) has the molecular formula C49H74N2O5 and a molecular weight of 771.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzoic 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
PubChem CID145494941
Molecular FormulaC49H74N2O5
Molecular Weight771.14 g/mol
Exact Mass770.56
IUPAC Namebenzoic 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
SMILESC=CC.CC(C)(C)Cc1cccc(CNC(=O)C23CCCC2C2CCC4C(C)(CCC5C(C)(C)C(O)CCC54C)C2CC3)c1.NC=O.O=C(O)c1ccccc1
InChIInChI=1S/C38H59NO2.C7H6O2.C3H6.CH3NO/c1-34(2,3)23-25-10-8-11-26(22-25)24-39-33(41)38-18-9-12-29(38)27-13-14-31-36(6,28(27)15-21-38)19-16-30-35(4,5)32(40)17-20-37(30,31)7;8-7(9)6-4-2-1-3-5-6;1-3-2;2-1-3/h8,10-11,22,27-32,40H,9,12-21,23-24H2,1-7H3,(H,39,41);1-5H,(H,8,9);3H,1H2,2H3;1H,(H2,2,3)
InChIKeyGXUSQAUGPNSSSS-UHFFFAOYSA-N
XLogP10.40
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.14
LogP ≤ 510.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC.CC(C)(C)Cc1cccc(CNC(=O)C23CCCC2C2CCC4C(C)(CCC5C(C)(C)C(O)CCC54C)C2CC3)c1.NC=O.O=C(O)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is GXUSQAUGPNSSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H59NO2.C7H6O2.C3H6.CH3NO/c1-34(2,3)23-25-10-8-11-26(22-25)24-39-33(41)38-18-9-12-29(38)27-13-14-31-36(6,28(27)15-21-38)19-16-30-35(4,5)32(40)17-20-37(30,31)7;8-7(9)6-4-2-1-3-5-6;1-3-2;2-1-3/h8,10-11,22,27-32,40H,9,12-21,23-24H2,1-7H3,(H,39,41);1-5H,(H,8,9);3H,1H2,2H3;1H,(H2,2,3).
What are the key properties of 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?
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 has a molecular weight of 771.14 g/mol, XLogP of 10.40, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145494941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).