(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-9-(4-carboxyphenyl)-1-[3-[2-(dimethylamino)ethylamino]prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid

C41H60N2O4 — CID 78323555

About (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-9-(4-carboxyphenyl)-1-[3-[2-(dimethylamino)ethylamino]prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid

(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-9-(4-carboxyphenyl)-1-[3-[2-(dimethylamino)ethylamino]prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid (PubChem CID 78323555) has the molecular formula C41H60N2O4 and a molecular weight of 644.94 g/mol. Its IUPAC name is (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-9-(4-carboxyphenyl)-1-[3-[2-(dimethylamino)ethylamino]prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid.

Molecular Properties

• Compound Name: (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-9-(4-carboxyphenyl)-1-[3-[2-(dimethylamino)ethylamino]prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid
• PubChem CID: 78323555
• Molecular Formula: C41H60N2O4
• Molecular Weight: 644.94 g/mol
• Exact Mass: 644.46
• IUPAC Name: (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-9-(4-carboxyphenyl)-1-[3-[2-(dimethylamino)ethylamino]prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid
• SMILES: C=C(CNCCN(C)C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C41H60N2O4/c1-26(25-42-23-24-43(7)8)29-15-20-41(36(46)47)22-21-39(5)31(34(29)41)13-14-33-38(4)18-16-30(27-9-11-28(12-10-27)35(44)45)37(2,3)32(38)17-19-40(33,39)6/h9-12,16,29,31-34,42H,1,13-15,17-25H2,2-8H3,(H,44,45)(H,46,47)/t29-,31+,32-,33+,34+,38-,39+,40+,41-/m0/s1
• InChIKey: OGRLRAMQTDQRCL-LYJCWSOSSA-N
• XLogP: 8.25
• TPSA: 89.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.94
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-9-(4-carboxyphenyl)-1-[3-[2-(dimethylamino)ethylamino]prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid?

The IUPAC name of (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-9-(4-carboxyphenyl)-1-[3-[2-(dimethylamino)ethylamino]prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid (CID 78323555) is (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-9-(4-carboxyphenyl)-1-[3-[2-(dimethylamino)ethylamino]prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid.

What is the SMILES notation for (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-9-(4-carboxyphenyl)-1-[3-[2-(dimethylamino)ethylamino]prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid?

The canonical SMILES for (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-9-(4-carboxyphenyl)-1-[3-[2-(dimethylamino)ethylamino]prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid is C=C(CNCCN(C)C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-9-(4-carboxyphenyl)-1-[3-[2-(dimethylamino)ethylamino]prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid?

The InChIKey is OGRLRAMQTDQRCL-LYJCWSOSSA-N. The full InChI is InChI=1S/C41H60N2O4/c1-26(25-42-23-24-43(7)8)29-15-20-41(36(46)47)22-21-39(5)31(34(29)41)13-14-33-38(4)18-16-30(27-9-11-28(12-10-27)35(44)45)37(2,3)32(38)17-19-40(33,39)6/h9-12,16,29,31-34,42H,1,13-15,17-25H2,2-8H3,(H,44,45)(H,46,47)/t29-,31+,32-,33+,34+,38-,39+,40+,41-/m0/s1.

What are the key properties of (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-9-(4-carboxyphenyl)-1-[3-[2-(dimethylamino)ethylamino]prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid?

(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-9-(4-carboxyphenyl)-1-[3-[2-(dimethylamino)ethylamino]prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid has a molecular weight of 644.94 g/mol, XLogP of 8.25, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-9-(4-carboxyphenyl)-1-[3-[2-(dimethylamino)ethylamino]prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid is sourced from PubChem (CID 78323555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).