(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR)-9-[3-(tert-butylcarbamoyl)-2,2-dimethylcyclobutanecarbonyl]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

C42H67NO5 — CID 50925141

About (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR)-9-[3-(tert-butylcarbamoyl)-2,2-dimethylcyclobutanecarbonyl]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-[3-(tert-butylcarbamoyl)-2,2-dimethylcyclobutanecarbonyl]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 50925141) has the molecular formula C42H67NO5 and a molecular weight of 666.00 g/mol. Its IUPAC name is (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR)-9-[3-(tert-butylcarbamoyl)-2,2-dimethylcyclobutanecarbonyl]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-[3-(tert-butylcarbamoyl)-2,2-dimethylcyclobutanecarbonyl]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: 50925141
• Molecular Formula: C42H67NO5
• Molecular Weight: 666.00 g/mol
• Exact Mass: 665.50
• IUPAC Name: (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR)-9-[3-(tert-butylcarbamoyl)-2,2-dimethylcyclobutanecarbonyl]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)C6CC(C(=O)NC(C)(C)C)C6(C)C)C(C)(C)[C@@H]5CC[C@]43C)C12
• InChI: InChI=1S/C42H67NO5/c1-24(2)25-15-20-42(35(46)47)22-21-40(11)26(32(25)42)13-14-30-39(10)18-17-31(38(8,9)29(39)16-19-41(30,40)12)48-34(45)28-23-27(37(28,6)7)33(44)43-36(3,4)5/h25-32H,1,13-23H2,2-12H3,(H,43,44)(H,46,47)/t25?,26?,27?,28?,29-,30+,31-,32?,39-,40+,41+,42-/m0/s1
• InChIKey: LBPZGRSNIYGHDV-JSGGOLJOSA-N
• XLogP: 9.22
• TPSA: 92.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.00
LogP ≤ 5	9.22
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,9S,11aR,11bR)-9-[3-(tert-butylcarbamoyl)-2,2-dimethylcyclobutanecarbonyl]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-[3-(tert-butylcarbamoyl)-2,2-dimethylcyclobutanecarbonyl]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 50925141) is (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR)-9-[3-(tert-butylcarbamoyl)-2,2-dimethylcyclobutanecarbonyl]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-[3-(tert-butylcarbamoyl)-2,2-dimethylcyclobutanecarbonyl]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-[3-(tert-butylcarbamoyl)-2,2-dimethylcyclobutanecarbonyl]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)C6CC(C(=O)NC(C)(C)C)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-[3-(tert-butylcarbamoyl)-2,2-dimethylcyclobutanecarbonyl]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 LBPZGRSNIYGHDV-JSGGOLJOSA-N. The full InChI is InChI=1S/C42H67NO5/c1-24(2)25-15-20-42(35(46)47)22-21-40(11)26(32(25)42)13-14-30-39(10)18-17-31(38(8,9)29(39)16-19-41(30,40)12)48-34(45)28-23-27(37(28,6)7)33(44)43-36(3,4)5/h25-32H,1,13-23H2,2-12H3,(H,43,44)(H,46,47)/t25?,26?,27?,28?,29-,30+,31-,32?,39-,40+,41+,42-/m0/s1.

What are the key properties of (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR)-9-[3-(tert-butylcarbamoyl)-2,2-dimethylcyclobutanecarbonyl]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-[3-(tert-butylcarbamoyl)-2,2-dimethylcyclobutanecarbonyl]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 666.00 g/mol, XLogP of 9.22, 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,9S,11aR,11bR)-9-[3-(tert-butylcarbamoyl)-2,2-dimethylcyclobutanecarbonyl]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 50925141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).