(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[1-(carboxymethyl)pyrazol-3-yl]-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]chrysene-3a-carboxylic acid

C35H50N2O4 — CID 127031762

About (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[1-(carboxymethyl)pyrazol-3-yl]-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]chrysene-3a-carboxylic acid

(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[1-(carboxymethyl)pyrazol-3-yl]-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]chrysene-3a-carboxylic acid (PubChem CID 127031762) has the molecular formula C35H50N2O4 and a molecular weight of 562.80 g/mol. Its IUPAC name is (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[1-(carboxymethyl)pyrazol-3-yl]-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]chrysene-3a-carboxylic acid.

Molecular Properties

• Compound Name: (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[1-(carboxymethyl)pyrazol-3-yl]-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]chrysene-3a-carboxylic acid
• PubChem CID: 127031762
• Molecular Formula: C35H50N2O4
• Molecular Weight: 562.80 g/mol
• Exact Mass: 562.38
• IUPAC Name: (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[1-(carboxymethyl)pyrazol-3-yl]-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]chrysene-3a-carboxylic acid
• SMILES: C=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(c6ccn(CC(=O)O)n6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C35H50N2O4/c1-21(2)22-10-16-35(30(40)41)18-17-33(6)24(29(22)35)8-9-27-32(5)14-11-23(25-13-19-37(36-25)20-28(38)39)31(3,4)26(32)12-15-34(27,33)7/h11,13,19,22,24,26-27,29H,1,8-10,12,14-18,20H2,2-7H3,(H,38,39)(H,40,41)/t22-,24+,26-,27+,29+,32-,33+,34+,35-/m0/s1
• InChIKey: OCZVRRGYXHXNIE-WTCXIDIBSA-N
• XLogP: 7.70
• TPSA: 92.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.80
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[1-(carboxymethyl)pyrazol-3-yl]-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]chrysene-3a-carboxylic acid?

The IUPAC name of (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[1-(carboxymethyl)pyrazol-3-yl]-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]chrysene-3a-carboxylic acid (CID 127031762) is (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[1-(carboxymethyl)pyrazol-3-yl]-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]chrysene-3a-carboxylic acid.

What is the SMILES notation for (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[1-(carboxymethyl)pyrazol-3-yl]-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]chrysene-3a-carboxylic acid?

The canonical SMILES for (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[1-(carboxymethyl)pyrazol-3-yl]-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]chrysene-3a-carboxylic acid is C=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(c6ccn(CC(=O)O)n6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[1-(carboxymethyl)pyrazol-3-yl]-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]chrysene-3a-carboxylic acid?

The InChIKey is OCZVRRGYXHXNIE-WTCXIDIBSA-N. The full InChI is InChI=1S/C35H50N2O4/c1-21(2)22-10-16-35(30(40)41)18-17-33(6)24(29(22)35)8-9-27-32(5)14-11-23(25-13-19-37(36-25)20-28(38)39)31(3,4)26(32)12-15-34(27,33)7/h11,13,19,22,24,26-27,29H,1,8-10,12,14-18,20H2,2-7H3,(H,38,39)(H,40,41)/t22-,24+,26-,27+,29+,32-,33+,34+,35-/m0/s1.

What are the key properties of (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[1-(carboxymethyl)pyrazol-3-yl]-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]chrysene-3a-carboxylic acid?

(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[1-(carboxymethyl)pyrazol-3-yl]-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]chrysene-3a-carboxylic acid has a molecular weight of 562.80 g/mol, XLogP of 7.70, 5 rotatable bonds, 2 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,13bR)-9-[1-(carboxymethyl)pyrazol-3-yl]-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]chrysene-3a-carboxylic acid is sourced from PubChem (CID 127031762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).