4-[(3aR,5aR,5bR,11aS,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[(E)-3-oxo-3-(1-oxo-1,4-thiazinan-4-yl)prop-1-enyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid

C40H55NO4S — CID 145082069

About 4-[(3aR,5aR,5bR,11aS,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[(E)-3-oxo-3-(1-oxo-1,4-thiazinan-4-yl)prop-1-enyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid

4-[(3aR,5aR,5bR,11aS,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[(E)-3-oxo-3-(1-oxo-1,4-thiazinan-4-yl)prop-1-enyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid (PubChem CID 145082069) has the molecular formula C40H55NO4S and a molecular weight of 645.95 g/mol. Its IUPAC name is 4-[(3aR,5aR,5bR,11aS,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[(E)-3-oxo-3-(1-oxo-1,4-thiazinan-4-yl)prop-1-enyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(3aR,5aR,5bR,11aS,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[(E)-3-oxo-3-(1-oxo-1,4-thiazinan-4-yl)prop-1-enyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
• PubChem CID: 145082069
• Molecular Formula: C40H55NO4S
• Molecular Weight: 645.95 g/mol
• Exact Mass: 645.39
• IUPAC Name: 4-[(3aR,5aR,5bR,11aS,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[(E)-3-oxo-3-(1-oxo-1,4-thiazinan-4-yl)prop-1-enyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
• SMILES: CC1(C)C(c2ccc(C(=O)O)cc2)=CC[C@@]2(C)C1CC[C@]1(C)C2CC[C@@H]2[C@H]3CCC[C@]3(/C=C/C(=O)N3CCS(=O)CC3)CC[C@]21C
• InChI: InChI=1S/C40H55NO4S/c1-36(2)29(27-8-10-28(11-9-27)35(43)44)14-18-37(3)32(36)15-19-39(5)33(37)13-12-30-31-7-6-17-40(31,22-21-38(30,39)4)20-16-34(42)41-23-25-46(45)26-24-41/h8-11,14,16,20,30-33H,6-7,12-13,15,17-19,21-26H2,1-5H3,(H,43,44)/b20-16+/t30-,31-,32?,33?,37+,38-,39-,40+/m1/s1
• InChIKey: RWFWJPBCWKLGCA-QWYBKSGUSA-N
• XLogP: 8.38
• TPSA: 74.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.95
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,5aR,5bR,11aS,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[(E)-3-oxo-3-(1-oxo-1,4-thiazinan-4-yl)prop-1-enyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?

The IUPAC name of 4-[(3aR,5aR,5bR,11aS,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[(E)-3-oxo-3-(1-oxo-1,4-thiazinan-4-yl)prop-1-enyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid (CID 145082069) is 4-[(3aR,5aR,5bR,11aS,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[(E)-3-oxo-3-(1-oxo-1,4-thiazinan-4-yl)prop-1-enyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid.

What is the SMILES notation for 4-[(3aR,5aR,5bR,11aS,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[(E)-3-oxo-3-(1-oxo-1,4-thiazinan-4-yl)prop-1-enyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?

The canonical SMILES for 4-[(3aR,5aR,5bR,11aS,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[(E)-3-oxo-3-(1-oxo-1,4-thiazinan-4-yl)prop-1-enyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid is CC1(C)C(c2ccc(C(=O)O)cc2)=CC[C@@]2(C)C1CC[C@]1(C)C2CC[C@@H]2[C@H]3CCC[C@]3(/C=C/C(=O)N3CCS(=O)CC3)CC[C@]21C.

What is the InChIKey of 4-[(3aR,5aR,5bR,11aS,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[(E)-3-oxo-3-(1-oxo-1,4-thiazinan-4-yl)prop-1-enyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?

The InChIKey is RWFWJPBCWKLGCA-QWYBKSGUSA-N. The full InChI is InChI=1S/C40H55NO4S/c1-36(2)29(27-8-10-28(11-9-27)35(43)44)14-18-37(3)32(36)15-19-39(5)33(37)13-12-30-31-7-6-17-40(31,22-21-38(30,39)4)20-16-34(42)41-23-25-46(45)26-24-41/h8-11,14,16,20,30-33H,6-7,12-13,15,17-19,21-26H2,1-5H3,(H,43,44)/b20-16+/t30-,31-,32?,33?,37+,38-,39-,40+/m1/s1.

What are the key properties of 4-[(3aR,5aR,5bR,11aS,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[(E)-3-oxo-3-(1-oxo-1,4-thiazinan-4-yl)prop-1-enyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?

4-[(3aR,5aR,5bR,11aS,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[(E)-3-oxo-3-(1-oxo-1,4-thiazinan-4-yl)prop-1-enyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid has a molecular weight of 645.95 g/mol, XLogP of 8.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3aR,5aR,5bR,11aS,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[(E)-3-oxo-3-(1-oxo-1,4-thiazinan-4-yl)prop-1-enyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid is sourced from PubChem (CID 145082069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).