methyl 2-[3-[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]cyclopent-2-en-1-yl]acetate

C43H68N2O4S — CID 123699303

About methyl 2-[3-[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]cyclopent-2-en-1-yl]acetate

methyl 2-[3-[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]cyclopent-2-en-1-yl]acetate (PubChem CID 123699303) has the molecular formula C43H68N2O4S and a molecular weight of 709.09 g/mol. Its IUPAC name is methyl 2-[3-[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]cyclopent-2-en-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[3-[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]cyclopent-2-en-1-yl]acetate
• PubChem CID: 123699303
• Molecular Formula: C43H68N2O4S
• Molecular Weight: 709.09 g/mol
• Exact Mass: 708.49
• IUPAC Name: methyl 2-[3-[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]cyclopent-2-en-1-yl]acetate
• SMILES: C=C(C)C1CCC2(NCCN3CCS(=O)(=O)CC3)CCC3(C)C(CCC4C5(C)CC=C(C6=CC(CC(=O)OC)CC6)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C43H68N2O4S/c1-29(2)32-13-18-43(44-21-22-45-23-25-50(47,48)26-24-45)20-19-41(6)34(38(32)43)11-12-36-40(5)16-14-33(31-10-9-30(27-31)28-37(46)49-8)39(3,4)35(40)15-17-42(36,41)7/h14,27,30,32,34-36,38,44H,1,9-13,15-26,28H2,2-8H3
• InChIKey: DUPJHVSXGIYTDE-UHFFFAOYSA-N
• XLogP: 8.15
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.09
LogP ≤ 5	8.15
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 2-[3-[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]cyclopent-2-en-1-yl]acetate?

The IUPAC name of methyl 2-[3-[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]cyclopent-2-en-1-yl]acetate (CID 123699303) is methyl 2-[3-[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]cyclopent-2-en-1-yl]acetate.

What is the SMILES notation for methyl 2-[3-[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]cyclopent-2-en-1-yl]acetate?

The canonical SMILES for methyl 2-[3-[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]cyclopent-2-en-1-yl]acetate is C=C(C)C1CCC2(NCCN3CCS(=O)(=O)CC3)CCC3(C)C(CCC4C5(C)CC=C(C6=CC(CC(=O)OC)CC6)C(C)(C)C5CCC43C)C12.

What is the InChIKey of methyl 2-[3-[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]cyclopent-2-en-1-yl]acetate?

The InChIKey is DUPJHVSXGIYTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H68N2O4S/c1-29(2)32-13-18-43(44-21-22-45-23-25-50(47,48)26-24-45)20-19-41(6)34(38(32)43)11-12-36-40(5)16-14-33(31-10-9-30(27-31)28-37(46)49-8)39(3,4)35(40)15-17-42(36,41)7/h14,27,30,32,34-36,38,44H,1,9-13,15-26,28H2,2-8H3.

What are the key properties of methyl 2-[3-[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]cyclopent-2-en-1-yl]acetate?

methyl 2-[3-[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]cyclopent-2-en-1-yl]acetate has a molecular weight of 709.09 g/mol, XLogP of 8.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[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]cyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 123699303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).