[(1R,3aS,5aR,5bR,7aR,9R,10S,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-(benzylcarbamoyl)-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]chrysen-10-yl] acetate

C41H59NO5 — CID 162666630

About [(1R,3aS,5aR,5bR,7aR,9R,10S,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-(benzylcarbamoyl)-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]chrysen-10-yl] acetate

[(1R,3aS,5aR,5bR,7aR,9R,10S,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-(benzylcarbamoyl)-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]chrysen-10-yl] acetate (PubChem CID 162666630) has the molecular formula C41H59NO5 and a molecular weight of 645.93 g/mol. Its IUPAC name is [(1R,3aS,5aR,5bR,7aR,9R,10S,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-(benzylcarbamoyl)-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]chrysen-10-yl] acetate.

Molecular Properties

• Compound Name: [(1R,3aS,5aR,5bR,7aR,9R,10S,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-(benzylcarbamoyl)-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]chrysen-10-yl] acetate
• PubChem CID: 162666630
• Molecular Formula: C41H59NO5
• Molecular Weight: 645.93 g/mol
• Exact Mass: 645.44
• IUPAC Name: [(1R,3aS,5aR,5bR,7aR,9R,10S,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-(benzylcarbamoyl)-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]chrysen-10-yl] acetate
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)NCc3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C41H59NO5/c1-25(2)29-17-20-41(36(45)42-24-28-13-11-10-12-14-28)22-21-39(8)30(34(29)41)15-16-33-38(7)23-31(46-26(3)43)35(47-27(4)44)37(5,6)32(38)18-19-40(33,39)9/h10-14,29-35H,1,15-24H2,2-9H3,(H,42,45)/t29-,30+,31-,32-,33+,34+,35-,38-,39+,40+,41-/m0/s1
• InChIKey: XWDLSIWCCPFXLJ-HWJJNPSISA-N
• XLogP: 8.43
• TPSA: 81.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.93
LogP ≤ 5	8.43
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,9R,10S,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-(benzylcarbamoyl)-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]chrysen-10-yl] acetate?

The IUPAC name of [(1R,3aS,5aR,5bR,7aR,9R,10S,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-(benzylcarbamoyl)-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]chrysen-10-yl] acetate (CID 162666630) is [(1R,3aS,5aR,5bR,7aR,9R,10S,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-(benzylcarbamoyl)-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]chrysen-10-yl] acetate.

What is the SMILES notation for [(1R,3aS,5aR,5bR,7aR,9R,10S,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-(benzylcarbamoyl)-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]chrysen-10-yl] acetate?

The canonical SMILES for [(1R,3aS,5aR,5bR,7aR,9R,10S,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-(benzylcarbamoyl)-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]chrysen-10-yl] acetate is C=C(C)[C@@H]1CC[C@]2(C(=O)NCc3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of [(1R,3aS,5aR,5bR,7aR,9R,10S,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-(benzylcarbamoyl)-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]chrysen-10-yl] acetate?

The InChIKey is XWDLSIWCCPFXLJ-HWJJNPSISA-N. The full InChI is InChI=1S/C41H59NO5/c1-25(2)29-17-20-41(36(45)42-24-28-13-11-10-12-14-28)22-21-39(8)30(34(29)41)15-16-33-38(7)23-31(46-26(3)43)35(47-27(4)44)37(5,6)32(38)18-19-40(33,39)9/h10-14,29-35H,1,15-24H2,2-9H3,(H,42,45)/t29-,30+,31-,32-,33+,34+,35-,38-,39+,40+,41-/m0/s1.

What are the key properties of [(1R,3aS,5aR,5bR,7aR,9R,10S,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-(benzylcarbamoyl)-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]chrysen-10-yl] acetate?

[(1R,3aS,5aR,5bR,7aR,9R,10S,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-(benzylcarbamoyl)-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]chrysen-10-yl] acetate has a molecular weight of 645.93 g/mol, XLogP of 8.43, 6 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,9R,10S,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-(benzylcarbamoyl)-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]chrysen-10-yl] acetate is sourced from PubChem (CID 162666630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).