methyl 4-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)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

C43H66N2O4S — CID 123707038

About methyl 4-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)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-(1,1-dioxo-1,4-thiazinan-4-yl)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 123707038) has the molecular formula C43H66N2O4S and a molecular weight of 707.08 g/mol. Its IUPAC name is methyl 4-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)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-(1,1-dioxo-1,4-thiazinan-4-yl)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: 123707038
• Molecular Formula: C43H66N2O4S
• Molecular Weight: 707.08 g/mol
• Exact Mass: 706.47
• IUPAC Name: methyl 4-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)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(NCCN3CCS(=O)(=O)CC3)CCC3(C)C(CCC4C5(C)CC=C(C6=CC=C(C(=O)OC)CC6)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C43H66N2O4S/c1-29(2)32-15-20-43(44-23-24-45-25-27-50(47,48)28-26-45)22-21-41(6)34(37(32)43)13-14-36-40(5)18-16-33(30-9-11-31(12-10-30)38(46)49-8)39(3,4)35(40)17-19-42(36,41)7/h9,11,16,32,34-37,44H,1,10,12-15,17-28H2,2-8H3
• InChIKey: YKKSBSHIXYKQDE-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.08
LogP ≤ 5	8.07
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-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)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-(1,1-dioxo-1,4-thiazinan-4-yl)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 123707038) is methyl 4-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)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-(1,1-dioxo-1,4-thiazinan-4-yl)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-(1,1-dioxo-1,4-thiazinan-4-yl)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(NCCN3CCS(=O)(=O)CC3)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-(1,1-dioxo-1,4-thiazinan-4-yl)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 YKKSBSHIXYKQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H66N2O4S/c1-29(2)32-15-20-43(44-23-24-45-25-27-50(47,48)28-26-45)22-21-41(6)34(37(32)43)13-14-36-40(5)18-16-33(30-9-11-31(12-10-30)38(46)49-8)39(3,4)35(40)17-19-42(36,41)7/h9,11,16,32,34-37,44H,1,10,12-15,17-28H2,2-8H3.

What are the key properties of methyl 4-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)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-(1,1-dioxo-1,4-thiazinan-4-yl)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 707.08 g/mol, XLogP of 8.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)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 123707038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).