(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR)-9-[(3R)-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutanecarbonyl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

C45H64O6 — CID 58111132

About (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR)-9-[(3R)-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutanecarbonyl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR)-9-[(3R)-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutanecarbonyl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid (PubChem CID 58111132) has the molecular formula C45H64O6 and a molecular weight of 701.00 g/mol. Its IUPAC name is (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR)-9-[(3R)-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutanecarbonyl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid.

Molecular Properties

• Compound Name: (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR)-9-[(3R)-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutanecarbonyl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
• PubChem CID: 58111132
• Molecular Formula: C45H64O6
• Molecular Weight: 701.00 g/mol
• Exact Mass: 700.47
• IUPAC Name: (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR)-9-[(3R)-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutanecarbonyl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
• SMILES: C=C(C)C1CC[C@]2(C(=O)O)CC[C@]3(C)C(CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C6C[C@@H](C(=O)OCc7ccccc7)C6(C)C)C(C)(C)[C@@H]5CC[C@]43C)C12
• InChI: InChI=1S/C45H64O6/c1-27(2)29-17-22-45(39(48)49)24-23-43(8)30(36(29)45)15-16-34-42(7)20-19-35(41(5,6)33(42)18-21-44(34,43)9)51-38(47)32-25-31(40(32,3)4)37(46)50-26-28-13-11-10-12-14-28/h10-14,29-36H,1,15-26H2,2-9H3,(H,48,49)/t29?,30?,31-,32?,33-,34+,35-,36?,42-,43+,44+,45-/m0/s1
• InChIKey: GTJRLACFILASTP-PIPZHJENSA-N
• XLogP: 10.05
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.00
LogP ≤ 5	10.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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,9S,11aR,11bR)-9-[(3R)-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutanecarbonyl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid?

The IUPAC name of (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR)-9-[(3R)-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutanecarbonyl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid (CID 58111132) is (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR)-9-[(3R)-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutanecarbonyl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid.

What is the SMILES notation for (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR)-9-[(3R)-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutanecarbonyl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid?

The canonical SMILES for (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR)-9-[(3R)-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutanecarbonyl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid is C=C(C)C1CC[C@]2(C(=O)O)CC[C@]3(C)C(CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C6C[C@@H](C(=O)OCc7ccccc7)C6(C)C)C(C)(C)[C@@H]5CC[C@]43C)C12.

What is the InChIKey of (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR)-9-[(3R)-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutanecarbonyl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid?

The InChIKey is GTJRLACFILASTP-PIPZHJENSA-N. The full InChI is InChI=1S/C45H64O6/c1-27(2)29-17-22-45(39(48)49)24-23-43(8)30(36(29)45)15-16-34-42(7)20-19-35(41(5,6)33(42)18-21-44(34,43)9)51-38(47)32-25-31(40(32,3)4)37(46)50-26-28-13-11-10-12-14-28/h10-14,29-36H,1,15-26H2,2-9H3,(H,48,49)/t29?,30?,31-,32?,33-,34+,35-,36?,42-,43+,44+,45-/m0/s1.

What are the key properties of (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR)-9-[(3R)-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutanecarbonyl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid?

(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR)-9-[(3R)-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutanecarbonyl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid has a molecular weight of 701.00 g/mol, XLogP of 10.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR)-9-[(3R)-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutanecarbonyl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid is sourced from PubChem (CID 58111132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).