methyl 4-[1-(1-aminoethyl)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrophenanthro[2,1-e]isoindol-9-yl]benzoate

C41H64N4O4S — CID 123948673

About methyl 4-[1-(1-aminoethyl)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrophenanthro[2,1-e]isoindol-9-yl]benzoate

methyl 4-[1-(1-aminoethyl)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrophenanthro[2,1-e]isoindol-9-yl]benzoate (PubChem CID 123948673) has the molecular formula C41H64N4O4S and a molecular weight of 709.05 g/mol. Its IUPAC name is methyl 4-[1-(1-aminoethyl)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrophenanthro[2,1-e]isoindol-9-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[1-(1-aminoethyl)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrophenanthro[2,1-e]isoindol-9-yl]benzoate
• PubChem CID: 123948673
• Molecular Formula: C41H64N4O4S
• Molecular Weight: 709.05 g/mol
• Exact Mass: 708.46
• IUPAC Name: methyl 4-[1-(1-aminoethyl)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrophenanthro[2,1-e]isoindol-9-yl]benzoate
• SMILES: COC(=O)c1ccc(C2=CCC3(C)C(CCC4(C)C3CCC3C5C(C(C)N)NCC5(NCCN5CCS(=O)(=O)CC5)CCC34C)C2(C)C)cc1
• InChI: InChI=1S/C41H64N4O4S/c1-27(42)35-34-31-12-13-33-38(4)16-14-30(28-8-10-29(11-9-28)36(46)49-7)37(2,3)32(38)15-17-40(33,6)39(31,5)18-19-41(34,26-43-35)44-20-21-45-22-24-50(47,48)25-23-45/h8-11,14,27,31-35,43-44H,12-13,15-26,42H2,1-7H3
• InChIKey: VHTIXQXKXQARQO-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 113.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.05
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(1-aminoethyl)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrophenanthro[2,1-e]isoindol-9-yl]benzoate?

The IUPAC name of methyl 4-[1-(1-aminoethyl)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrophenanthro[2,1-e]isoindol-9-yl]benzoate (CID 123948673) is methyl 4-[1-(1-aminoethyl)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrophenanthro[2,1-e]isoindol-9-yl]benzoate.

What is the SMILES notation for methyl 4-[1-(1-aminoethyl)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrophenanthro[2,1-e]isoindol-9-yl]benzoate?

The canonical SMILES for methyl 4-[1-(1-aminoethyl)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrophenanthro[2,1-e]isoindol-9-yl]benzoate is COC(=O)c1ccc(C2=CCC3(C)C(CCC4(C)C3CCC3C5C(C(C)N)NCC5(NCCN5CCS(=O)(=O)CC5)CCC34C)C2(C)C)cc1.

What is the InChIKey of methyl 4-[1-(1-aminoethyl)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrophenanthro[2,1-e]isoindol-9-yl]benzoate?

The InChIKey is VHTIXQXKXQARQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H64N4O4S/c1-27(42)35-34-31-12-13-33-38(4)16-14-30(28-8-10-29(11-9-28)36(46)49-7)37(2,3)32(38)15-17-40(33,6)39(31,5)18-19-41(34,26-43-35)44-20-21-45-22-24-50(47,48)25-23-45/h8-11,14,27,31-35,43-44H,12-13,15-26,42H2,1-7H3.

What are the key properties of methyl 4-[1-(1-aminoethyl)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrophenanthro[2,1-e]isoindol-9-yl]benzoate?

methyl 4-[1-(1-aminoethyl)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrophenanthro[2,1-e]isoindol-9-yl]benzoate has a molecular weight of 709.05 g/mol, XLogP of 5.53, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[1-(1-aminoethyl)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrophenanthro[2,1-e]isoindol-9-yl]benzoate is sourced from PubChem (CID 123948673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).