[(1R,3aS,5aR,5bR,9S,11aR)-3a-(1-benzofuran-5-ylmethylcarbamoyl)-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-9-yl] acetate

C41H57NO4 — CID 25005613

About [(1R,3aS,5aR,5bR,9S,11aR)-3a-(1-benzofuran-5-ylmethylcarbamoyl)-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-9-yl] acetate

[(1R,3aS,5aR,5bR,9S,11aR)-3a-(1-benzofuran-5-ylmethylcarbamoyl)-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-9-yl] acetate (PubChem CID 25005613) has the molecular formula C41H57NO4 and a molecular weight of 627.91 g/mol. Its IUPAC name is [(1R,3aS,5aR,5bR,9S,11aR)-3a-(1-benzofuran-5-ylmethylcarbamoyl)-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-9-yl] acetate.

Molecular Properties

• Compound Name: [(1R,3aS,5aR,5bR,9S,11aR)-3a-(1-benzofuran-5-ylmethylcarbamoyl)-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-9-yl] acetate
• PubChem CID: 25005613
• Molecular Formula: C41H57NO4
• Molecular Weight: 627.91 g/mol
• Exact Mass: 627.43
• IUPAC Name: [(1R,3aS,5aR,5bR,9S,11aR)-3a-(1-benzofuran-5-ylmethylcarbamoyl)-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-9-yl] acetate
• SMILES: C=C(C)C1CC[C@]2(C(=O)NCc3ccc4occc4c3)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)C5CC[C@]43C)C12
• InChI: InChI=1S/C41H57NO4/c1-25(2)29-13-19-41(36(44)42-24-27-9-11-31-28(23-27)16-22-45-31)21-20-39(7)30(35(29)41)10-12-33-38(6)17-15-34(46-26(3)43)37(4,5)32(38)14-18-40(33,39)8/h9,11,16,22-23,29-30,32-35H,1,10,12-15,17-21,24H2,2-8H3,(H,42,44)/t29?,30?,32?,33?,34-,35?,38-,39+,40+,41-/m0/s1
• InChIKey: WUQHFZHSJZJUKL-YAOQRGMHSA-N
• XLogP: 9.64
• TPSA: 68.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.91
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	1
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,9S,11aR)-3a-(1-benzofuran-5-ylmethylcarbamoyl)-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-9-yl] acetate?

The IUPAC name of [(1R,3aS,5aR,5bR,9S,11aR)-3a-(1-benzofuran-5-ylmethylcarbamoyl)-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-9-yl] acetate (CID 25005613) is [(1R,3aS,5aR,5bR,9S,11aR)-3a-(1-benzofuran-5-ylmethylcarbamoyl)-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-9-yl] acetate.

What is the SMILES notation for [(1R,3aS,5aR,5bR,9S,11aR)-3a-(1-benzofuran-5-ylmethylcarbamoyl)-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-9-yl] acetate?

The canonical SMILES for [(1R,3aS,5aR,5bR,9S,11aR)-3a-(1-benzofuran-5-ylmethylcarbamoyl)-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-9-yl] acetate is C=C(C)C1CC[C@]2(C(=O)NCc3ccc4occc4c3)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)C5CC[C@]43C)C12.

What is the InChIKey of [(1R,3aS,5aR,5bR,9S,11aR)-3a-(1-benzofuran-5-ylmethylcarbamoyl)-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-9-yl] acetate?

The InChIKey is WUQHFZHSJZJUKL-YAOQRGMHSA-N. The full InChI is InChI=1S/C41H57NO4/c1-25(2)29-13-19-41(36(44)42-24-27-9-11-31-28(23-27)16-22-45-31)21-20-39(7)30(35(29)41)10-12-33-38(6)17-15-34(46-26(3)43)37(4,5)32(38)14-18-40(33,39)8/h9,11,16,22-23,29-30,32-35H,1,10,12-15,17-21,24H2,2-8H3,(H,42,44)/t29?,30?,32?,33?,34-,35?,38-,39+,40+,41-/m0/s1.

What are the key properties of [(1R,3aS,5aR,5bR,9S,11aR)-3a-(1-benzofuran-5-ylmethylcarbamoyl)-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-9-yl] acetate?

[(1R,3aS,5aR,5bR,9S,11aR)-3a-(1-benzofuran-5-ylmethylcarbamoyl)-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-9-yl] acetate has a molecular weight of 627.91 g/mol, XLogP of 9.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3aS,5aR,5bR,9S,11aR)-3a-(1-benzofuran-5-ylmethylcarbamoyl)-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-9-yl] acetate is sourced from PubChem (CID 25005613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).