methyl 4-[(1R,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-amino-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-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate

C40H61N3O4S — CID 144682010

About methyl 4-[(1R,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-amino-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-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate

methyl 4-[(1R,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-amino-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-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate (PubChem CID 144682010) has the molecular formula C40H61N3O4S and a molecular weight of 680.01 g/mol. Its IUPAC name is methyl 4-[(1R,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-amino-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-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(1R,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-amino-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-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate
• PubChem CID: 144682010
• Molecular Formula: C40H61N3O4S
• Molecular Weight: 680.01 g/mol
• Exact Mass: 679.44
• IUPAC Name: methyl 4-[(1R,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-amino-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-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate
• SMILES: COC(=O)c1ccc(C2=CC[C@]3(C)[C@H]4CC[C@@H]5[C@H]6[C@H](N)CCC6(NCCN6CCS(=O)(=O)CC6)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)cc1
• InChI: InChI=1S/C40H61N3O4S/c1-36(2)29(27-7-9-28(10-8-27)35(44)47-6)13-16-37(3)32(36)15-17-39(5)33(37)12-11-30-34-31(41)14-18-40(34,20-19-38(30,39)4)42-21-22-43-23-25-48(45,46)26-24-43/h7-10,13,30-34,42H,11-12,14-26,41H2,1-6H3/t30-,31-,32+,33-,34+,37+,38-,39-,40?/m1/s1
• InChIKey: PVDXNTFURJSVJM-UFVFUXCZSA-N
• XLogP: 6.33
• TPSA: 101.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.01
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-amino-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-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate?

The IUPAC name of methyl 4-[(1R,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-amino-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-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate (CID 144682010) is methyl 4-[(1R,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-amino-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-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate.

What is the SMILES notation for methyl 4-[(1R,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-amino-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-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate?

The canonical SMILES for methyl 4-[(1R,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-amino-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-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate is COC(=O)c1ccc(C2=CC[C@]3(C)[C@H]4CC[C@@H]5[C@H]6[C@H](N)CCC6(NCCN6CCS(=O)(=O)CC6)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)cc1.

What is the InChIKey of methyl 4-[(1R,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-amino-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-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate?

The InChIKey is PVDXNTFURJSVJM-UFVFUXCZSA-N. The full InChI is InChI=1S/C40H61N3O4S/c1-36(2)29(27-7-9-28(10-8-27)35(44)47-6)13-16-37(3)32(36)15-17-39(5)33(37)12-11-30-34-31(41)14-18-40(34,20-19-38(30,39)4)42-21-22-43-23-25-48(45,46)26-24-43/h7-10,13,30-34,42H,11-12,14-26,41H2,1-6H3/t30-,31-,32+,33-,34+,37+,38-,39-,40?/m1/s1.

What are the key properties of methyl 4-[(1R,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-amino-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-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate?

methyl 4-[(1R,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-amino-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-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate has a molecular weight of 680.01 g/mol, XLogP of 6.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(1R,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-amino-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-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate is sourced from PubChem (CID 144682010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).