methyl 4-[(1E,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-1-ethylidene-5a,5b,8,8,11a-pentamethyl-3,4,5,6,7,7a,11,11b,12,13,13a,13b-dodecahydro-2H-cyclopenta[a]chrysen-9-yl]benzoate

C42H62N2O4S — CID 144682096

About methyl 4-[(1E,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-1-ethylidene-5a,5b,8,8,11a-pentamethyl-3,4,5,6,7,7a,11,11b,12,13,13a,13b-dodecahydro-2H-cyclopenta[a]chrysen-9-yl]benzoate

methyl 4-[(1E,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-1-ethylidene-5a,5b,8,8,11a-pentamethyl-3,4,5,6,7,7a,11,11b,12,13,13a,13b-dodecahydro-2H-cyclopenta[a]chrysen-9-yl]benzoate (PubChem CID 144682096) has the molecular formula C42H62N2O4S and a molecular weight of 691.04 g/mol. Its IUPAC name is methyl 4-[(1E,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-1-ethylidene-5a,5b,8,8,11a-pentamethyl-3,4,5,6,7,7a,11,11b,12,13,13a,13b-dodecahydro-2H-cyclopenta[a]chrysen-9-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(1E,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-1-ethylidene-5a,5b,8,8,11a-pentamethyl-3,4,5,6,7,7a,11,11b,12,13,13a,13b-dodecahydro-2H-cyclopenta[a]chrysen-9-yl]benzoate
• PubChem CID: 144682096
• Molecular Formula: C42H62N2O4S
• Molecular Weight: 691.04 g/mol
• Exact Mass: 690.44
• IUPAC Name: methyl 4-[(1E,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-1-ethylidene-5a,5b,8,8,11a-pentamethyl-3,4,5,6,7,7a,11,11b,12,13,13a,13b-dodecahydro-2H-cyclopenta[a]chrysen-9-yl]benzoate
• SMILES: C/C=C1\CCC2(NCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)OC)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C42H62N2O4S/c1-8-29-15-20-42(43-23-24-44-25-27-49(46,47)28-26-44)22-21-40(5)33(36(29)42)13-14-35-39(4)18-16-32(30-9-11-31(12-10-30)37(45)48-7)38(2,3)34(39)17-19-41(35,40)6/h8-12,16,33-36,43H,13-15,17-28H2,1-7H3/b29-8+/t33-,34+,35-,36-,39+,40-,41-,42?/m1/s1
• InChIKey: DJVPOOCLZYJTRP-BWZCRAJNSA-N
• XLogP: 7.95
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.04
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1E,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-1-ethylidene-5a,5b,8,8,11a-pentamethyl-3,4,5,6,7,7a,11,11b,12,13,13a,13b-dodecahydro-2H-cyclopenta[a]chrysen-9-yl]benzoate?

The IUPAC name of methyl 4-[(1E,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-1-ethylidene-5a,5b,8,8,11a-pentamethyl-3,4,5,6,7,7a,11,11b,12,13,13a,13b-dodecahydro-2H-cyclopenta[a]chrysen-9-yl]benzoate (CID 144682096) is methyl 4-[(1E,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-1-ethylidene-5a,5b,8,8,11a-pentamethyl-3,4,5,6,7,7a,11,11b,12,13,13a,13b-dodecahydro-2H-cyclopenta[a]chrysen-9-yl]benzoate.

What is the SMILES notation for methyl 4-[(1E,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-1-ethylidene-5a,5b,8,8,11a-pentamethyl-3,4,5,6,7,7a,11,11b,12,13,13a,13b-dodecahydro-2H-cyclopenta[a]chrysen-9-yl]benzoate?

The canonical SMILES for methyl 4-[(1E,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-1-ethylidene-5a,5b,8,8,11a-pentamethyl-3,4,5,6,7,7a,11,11b,12,13,13a,13b-dodecahydro-2H-cyclopenta[a]chrysen-9-yl]benzoate is C/C=C1\CCC2(NCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)OC)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of methyl 4-[(1E,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-1-ethylidene-5a,5b,8,8,11a-pentamethyl-3,4,5,6,7,7a,11,11b,12,13,13a,13b-dodecahydro-2H-cyclopenta[a]chrysen-9-yl]benzoate?

The InChIKey is DJVPOOCLZYJTRP-BWZCRAJNSA-N. The full InChI is InChI=1S/C42H62N2O4S/c1-8-29-15-20-42(43-23-24-44-25-27-49(46,47)28-26-44)22-21-40(5)33(36(29)42)13-14-35-39(4)18-16-32(30-9-11-31(12-10-30)37(45)48-7)38(2,3)34(39)17-19-41(35,40)6/h8-12,16,33-36,43H,13-15,17-28H2,1-7H3/b29-8+/t33-,34+,35-,36-,39+,40-,41-,42?/m1/s1.

What are the key properties of methyl 4-[(1E,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-1-ethylidene-5a,5b,8,8,11a-pentamethyl-3,4,5,6,7,7a,11,11b,12,13,13a,13b-dodecahydro-2H-cyclopenta[a]chrysen-9-yl]benzoate?

methyl 4-[(1E,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-1-ethylidene-5a,5b,8,8,11a-pentamethyl-3,4,5,6,7,7a,11,11b,12,13,13a,13b-dodecahydro-2H-cyclopenta[a]chrysen-9-yl]benzoate has a molecular weight of 691.04 g/mol, XLogP of 7.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(1E,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-1-ethylidene-5a,5b,8,8,11a-pentamethyl-3,4,5,6,7,7a,11,11b,12,13,13a,13b-dodecahydro-2H-cyclopenta[a]chrysen-9-yl]benzoate is sourced from PubChem (CID 144682096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).