(1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(2-carboxy-2-methylpropyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-methylcyclohex-3-ene-1-carboxylic acid

C42H65NO4 — CID 137451541

About (1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(2-carboxy-2-methylpropyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-methylcyclohex-3-ene-1-carboxylic acid

(1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(2-carboxy-2-methylpropyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-methylcyclohex-3-ene-1-carboxylic acid (PubChem CID 137451541) has the molecular formula C42H65NO4 and a molecular weight of 647.99 g/mol. Its IUPAC name is (1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(2-carboxy-2-methylpropyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-methylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(2-carboxy-2-methylpropyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-methylcyclohex-3-ene-1-carboxylic acid
• PubChem CID: 137451541
• Molecular Formula: C42H65NO4
• Molecular Weight: 647.99 g/mol
• Exact Mass: 647.49
• IUPAC Name: (1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(2-carboxy-2-methylpropyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-methylcyclohex-3-ene-1-carboxylic acid
• SMILES: C=C(C)[C@@H]1CC[C@]2(NCC(C)(C)C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC[C@](C)(C(=O)O)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C42H65NO4/c1-26(2)28-15-22-42(43-25-36(3,4)34(44)45)24-23-40(9)30(33(28)42)11-12-32-39(8)20-16-29(27-13-18-38(7,19-14-27)35(46)47)37(5,6)31(39)17-21-41(32,40)10/h13,16,28,30-33,43H,1,11-12,14-15,17-25H2,2-10H3,(H,44,45)(H,46,47)/t28-,30+,31-,32+,33+,38-,39-,40+,41+,42-/m0/s1
• InChIKey: ZDNZRCCBJVKHGM-XIOKXBMMSA-N
• XLogP: 9.83
• TPSA: 86.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.99
LogP ≤ 5	9.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(2-carboxy-2-methylpropyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-methylcyclohex-3-ene-1-carboxylic acid?

The IUPAC name of (1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(2-carboxy-2-methylpropyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-methylcyclohex-3-ene-1-carboxylic acid (CID 137451541) is (1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(2-carboxy-2-methylpropyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-methylcyclohex-3-ene-1-carboxylic acid.

What is the SMILES notation for (1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(2-carboxy-2-methylpropyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-methylcyclohex-3-ene-1-carboxylic acid?

The canonical SMILES for (1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(2-carboxy-2-methylpropyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-methylcyclohex-3-ene-1-carboxylic acid is C=C(C)[C@@H]1CC[C@]2(NCC(C)(C)C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC[C@](C)(C(=O)O)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of (1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(2-carboxy-2-methylpropyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-methylcyclohex-3-ene-1-carboxylic acid?

The InChIKey is ZDNZRCCBJVKHGM-XIOKXBMMSA-N. The full InChI is InChI=1S/C42H65NO4/c1-26(2)28-15-22-42(43-25-36(3,4)34(44)45)24-23-40(9)30(33(28)42)11-12-32-39(8)20-16-29(27-13-18-38(7,19-14-27)35(46)47)37(5,6)31(39)17-21-41(32,40)10/h13,16,28,30-33,43H,1,11-12,14-15,17-25H2,2-10H3,(H,44,45)(H,46,47)/t28-,30+,31-,32+,33+,38-,39-,40+,41+,42-/m0/s1.

What are the key properties of (1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(2-carboxy-2-methylpropyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-methylcyclohex-3-ene-1-carboxylic acid?

(1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(2-carboxy-2-methylpropyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-methylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 647.99 g/mol, XLogP of 9.83, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(2-carboxy-2-methylpropyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-methylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 137451541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).