4-[(1S,3aS,5aR,5bR,9R,11aR)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-4-oxobutane-1-sulfonic acid

C37H62O6S — CID 157409298

About 4-[(1S,3aS,5aR,5bR,9R,11aR)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-4-oxobutane-1-sulfonic acid

4-[(1S,3aS,5aR,5bR,9R,11aR)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-4-oxobutane-1-sulfonic acid (PubChem CID 157409298) has the molecular formula C37H62O6S and a molecular weight of 634.96 g/mol. Its IUPAC name is 4-[(1S,3aS,5aR,5bR,9R,11aR)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-4-oxobutane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[(1S,3aS,5aR,5bR,9R,11aR)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-4-oxobutane-1-sulfonic acid
• PubChem CID: 157409298
• Molecular Formula: C37H62O6S
• Molecular Weight: 634.96 g/mol
• Exact Mass: 634.43
• IUPAC Name: 4-[(1S,3aS,5aR,5bR,9R,11aR)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-4-oxobutane-1-sulfonic acid
• SMILES: CCCC(=O)O[C@@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CCC2C4C(C(C)C)CC[C@]4(C(=O)CCCS(=O)(=O)O)CC[C@]23C)C1(C)C
• InChI: InChI=1S/C37H62O6S/c1-9-11-31(39)43-30-17-18-34(6)27(33(30,4)5)16-19-36(8)28(34)14-13-26-32-25(24(2)3)15-20-37(32,22-21-35(26,36)7)29(38)12-10-23-44(40,41)42/h24-28,30,32H,9-23H2,1-8H3,(H,40,41,42)/t25?,26?,27?,28?,30-,32?,34+,35-,36-,37-/m1/s1
• InChIKey: BOBZHSZLZQFRPL-JPQJDDTESA-N
• XLogP: 8.67
• TPSA: 97.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.96
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,3aS,5aR,5bR,9R,11aR)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-4-oxobutane-1-sulfonic acid?

The IUPAC name of 4-[(1S,3aS,5aR,5bR,9R,11aR)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-4-oxobutane-1-sulfonic acid (CID 157409298) is 4-[(1S,3aS,5aR,5bR,9R,11aR)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-4-oxobutane-1-sulfonic acid.

What is the SMILES notation for 4-[(1S,3aS,5aR,5bR,9R,11aR)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-4-oxobutane-1-sulfonic acid?

The canonical SMILES for 4-[(1S,3aS,5aR,5bR,9R,11aR)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-4-oxobutane-1-sulfonic acid is CCCC(=O)O[C@@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CCC2C4C(C(C)C)CC[C@]4(C(=O)CCCS(=O)(=O)O)CC[C@]23C)C1(C)C.

What is the InChIKey of 4-[(1S,3aS,5aR,5bR,9R,11aR)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-4-oxobutane-1-sulfonic acid?

The InChIKey is BOBZHSZLZQFRPL-JPQJDDTESA-N. The full InChI is InChI=1S/C37H62O6S/c1-9-11-31(39)43-30-17-18-34(6)27(33(30,4)5)16-19-36(8)28(34)14-13-26-32-25(24(2)3)15-20-37(32,22-21-35(26,36)7)29(38)12-10-23-44(40,41)42/h24-28,30,32H,9-23H2,1-8H3,(H,40,41,42)/t25?,26?,27?,28?,30-,32?,34+,35-,36-,37-/m1/s1.

What are the key properties of 4-[(1S,3aS,5aR,5bR,9R,11aR)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-4-oxobutane-1-sulfonic acid?

4-[(1S,3aS,5aR,5bR,9R,11aR)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-4-oxobutane-1-sulfonic acid has a molecular weight of 634.96 g/mol, XLogP of 8.67, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S,3aS,5aR,5bR,9R,11aR)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-4-oxobutane-1-sulfonic acid is sourced from PubChem (CID 157409298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).