methyl 4-[3a-[2-(benzenesulfonyl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohexa-1,3-diene-1-carboxylate

C45H63NO4S — CID 123860799

About methyl 4-[3a-[2-(benzenesulfonyl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohexa-1,3-diene-1-carboxylate

methyl 4-[3a-[2-(benzenesulfonyl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohexa-1,3-diene-1-carboxylate (PubChem CID 123860799) has the molecular formula C45H63NO4S and a molecular weight of 714.07 g/mol. Its IUPAC name is methyl 4-[3a-[2-(benzenesulfonyl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[3a-[2-(benzenesulfonyl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohexa-1,3-diene-1-carboxylate
• PubChem CID: 123860799
• Molecular Formula: C45H63NO4S
• Molecular Weight: 714.07 g/mol
• Exact Mass: 713.45
• IUPAC Name: methyl 4-[3a-[2-(benzenesulfonyl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohexa-1,3-diene-1-carboxylate
• SMILES: C=C(C)C1CCC2(NCCS(=O)(=O)c3ccccc3)CCC3(C)C(CCC4C5(C)CC=C(C6=CC=C(C(=O)OC)CC6)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C45H63NO4S/c1-30(2)34-20-25-45(46-28-29-51(48,49)33-12-10-9-11-13-33)27-26-43(6)36(39(34)45)18-19-38-42(5)23-21-35(31-14-16-32(17-15-31)40(47)50-8)41(3,4)37(42)22-24-44(38,43)7/h9-14,16,21,34,36-39,46H,1,15,17-20,22-29H2,2-8H3
• InChIKey: WSBFGIFTEHRQLP-UHFFFAOYSA-N
• XLogP: 9.82
• TPSA: 72.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.07
LogP ≤ 5	9.82
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 methyl 4-[3a-[2-(benzenesulfonyl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohexa-1,3-diene-1-carboxylate?

The IUPAC name of methyl 4-[3a-[2-(benzenesulfonyl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohexa-1,3-diene-1-carboxylate (CID 123860799) is methyl 4-[3a-[2-(benzenesulfonyl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohexa-1,3-diene-1-carboxylate.

What is the SMILES notation for methyl 4-[3a-[2-(benzenesulfonyl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohexa-1,3-diene-1-carboxylate?

The canonical SMILES for methyl 4-[3a-[2-(benzenesulfonyl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohexa-1,3-diene-1-carboxylate is C=C(C)C1CCC2(NCCS(=O)(=O)c3ccccc3)CCC3(C)C(CCC4C5(C)CC=C(C6=CC=C(C(=O)OC)CC6)C(C)(C)C5CCC43C)C12.

What is the InChIKey of methyl 4-[3a-[2-(benzenesulfonyl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohexa-1,3-diene-1-carboxylate?

The InChIKey is WSBFGIFTEHRQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H63NO4S/c1-30(2)34-20-25-45(46-28-29-51(48,49)33-12-10-9-11-13-33)27-26-43(6)36(39(34)45)18-19-38-42(5)23-21-35(31-14-16-32(17-15-31)40(47)50-8)41(3,4)37(42)22-24-44(38,43)7/h9-14,16,21,34,36-39,46H,1,15,17-20,22-29H2,2-8H3.

What are the key properties of methyl 4-[3a-[2-(benzenesulfonyl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohexa-1,3-diene-1-carboxylate?

methyl 4-[3a-[2-(benzenesulfonyl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohexa-1,3-diene-1-carboxylate has a molecular weight of 714.07 g/mol, XLogP of 9.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3a-[2-(benzenesulfonyl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]cyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 123860799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).