3-[4-(3,5-diaminobenzoyl)oxy-3-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]phenyl]prop-2-enoic acid

C43H60N2O4 — CID 154318422

About 3-[4-(3,5-diaminobenzoyl)oxy-3-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]phenyl]prop-2-enoic acid

3-[4-(3,5-diaminobenzoyl)oxy-3-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]phenyl]prop-2-enoic acid (PubChem CID 154318422) has the molecular formula C43H60N2O4 and a molecular weight of 668.96 g/mol. Its IUPAC name is 3-[4-(3,5-diaminobenzoyl)oxy-3-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[4-(3,5-diaminobenzoyl)oxy-3-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]phenyl]prop-2-enoic acid
• PubChem CID: 154318422
• Molecular Formula: C43H60N2O4
• Molecular Weight: 668.96 g/mol
• Exact Mass: 668.46
• IUPAC Name: 3-[4-(3,5-diaminobenzoyl)oxy-3-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]phenyl]prop-2-enoic acid
• SMILES: CC(C)CCC[C@@H](C)[C@H]1C(c2cc(C=CC(=O)O)ccc2OC(=O)c2cc(N)cc(N)c2)C[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C43H60N2O4/c1-26(2)9-8-10-27(3)40-35(25-37-33-15-14-30-11-6-7-19-42(30,4)36(33)18-20-43(37,40)5)34-21-28(13-17-39(46)47)12-16-38(34)49-41(48)29-22-31(44)24-32(45)23-29/h12-13,16-17,21-24,26-27,30,33,35-37,40H,6-11,14-15,18-20,25,44-45H2,1-5H3,(H,46,47)/t27-,30?,33-,35?,36+,37+,40+,42+,43+/m1/s1
• InChIKey: YWIVCHFGDQBMRK-FKSLWVAKSA-N
• XLogP: 10.37
• TPSA: 115.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.96
LogP ≤ 5	10.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5-diaminobenzoyl)oxy-3-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]phenyl]prop-2-enoic acid?

The IUPAC name of 3-[4-(3,5-diaminobenzoyl)oxy-3-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]phenyl]prop-2-enoic acid (CID 154318422) is 3-[4-(3,5-diaminobenzoyl)oxy-3-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]phenyl]prop-2-enoic acid.

What is the SMILES notation for 3-[4-(3,5-diaminobenzoyl)oxy-3-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]phenyl]prop-2-enoic acid?

The canonical SMILES for 3-[4-(3,5-diaminobenzoyl)oxy-3-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]phenyl]prop-2-enoic acid is CC(C)CCC[C@@H](C)[C@H]1C(c2cc(C=CC(=O)O)ccc2OC(=O)c2cc(N)cc(N)c2)C[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of 3-[4-(3,5-diaminobenzoyl)oxy-3-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]phenyl]prop-2-enoic acid?

The InChIKey is YWIVCHFGDQBMRK-FKSLWVAKSA-N. The full InChI is InChI=1S/C43H60N2O4/c1-26(2)9-8-10-27(3)40-35(25-37-33-15-14-30-11-6-7-19-42(30,4)36(33)18-20-43(37,40)5)34-21-28(13-17-39(46)47)12-16-38(34)49-41(48)29-22-31(44)24-32(45)23-29/h12-13,16-17,21-24,26-27,30,33,35-37,40H,6-11,14-15,18-20,25,44-45H2,1-5H3,(H,46,47)/t27-,30?,33-,35?,36+,37+,40+,42+,43+/m1/s1.

What are the key properties of 3-[4-(3,5-diaminobenzoyl)oxy-3-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]phenyl]prop-2-enoic acid?

3-[4-(3,5-diaminobenzoyl)oxy-3-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]phenyl]prop-2-enoic acid has a molecular weight of 668.96 g/mol, XLogP of 10.37, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(3,5-diaminobenzoyl)oxy-3-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 154318422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).