4-[(1R,3aR,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethylamino]-1-(dimethylamino)-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]benzoic acid

C41H65N3O4S — CID 90314412

About 4-[(1R,3aR,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethylamino]-1-(dimethylamino)-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]benzoic acid

4-[(1R,3aR,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethylamino]-1-(dimethylamino)-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]benzoic acid (PubChem CID 90314412) has the molecular formula C41H65N3O4S and a molecular weight of 696.06 g/mol. Its IUPAC name is 4-[(1R,3aR,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethylamino]-1-(dimethylamino)-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]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1R,3aR,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethylamino]-1-(dimethylamino)-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]benzoic acid
• PubChem CID: 90314412
• Molecular Formula: C41H65N3O4S
• Molecular Weight: 696.06 g/mol
• Exact Mass: 695.47
• IUPAC Name: 4-[(1R,3aR,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethylamino]-1-(dimethylamino)-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]benzoic acid
• SMILES: CN(C)[C@@H]1CC[C@]2(NCCN3CCS(O)(O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C41H65N3O4S/c1-37(2)30(28-8-10-29(11-9-28)36(45)46)14-17-38(3)33(37)16-18-40(5)34(38)13-12-31-35-32(43(6)7)15-19-41(35,21-20-39(31,40)4)42-22-23-44-24-26-49(47,48)27-25-44/h8-11,14,31-35,42,47-48H,12-13,15-27H2,1-7H3,(H,45,46)/t31-,32-,33+,34-,35+,38+,39-,40-,41+/m1/s1
• InChIKey: HSFFVBUIHSSFET-HJANSVROSA-N
• XLogP: 8.18
• TPSA: 96.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.06
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,3aR,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethylamino]-1-(dimethylamino)-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]benzoic acid?

The IUPAC name of 4-[(1R,3aR,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethylamino]-1-(dimethylamino)-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]benzoic acid (CID 90314412) is 4-[(1R,3aR,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethylamino]-1-(dimethylamino)-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]benzoic acid.

What is the SMILES notation for 4-[(1R,3aR,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethylamino]-1-(dimethylamino)-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]benzoic acid?

The canonical SMILES for 4-[(1R,3aR,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethylamino]-1-(dimethylamino)-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]benzoic acid is CN(C)[C@@H]1CC[C@]2(NCCN3CCS(O)(O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of 4-[(1R,3aR,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethylamino]-1-(dimethylamino)-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]benzoic acid?

The InChIKey is HSFFVBUIHSSFET-HJANSVROSA-N. The full InChI is InChI=1S/C41H65N3O4S/c1-37(2)30(28-8-10-29(11-9-28)36(45)46)14-17-38(3)33(37)16-18-40(5)34(38)13-12-31-35-32(43(6)7)15-19-41(35,21-20-39(31,40)4)42-22-23-44-24-26-49(47,48)27-25-44/h8-11,14,31-35,42,47-48H,12-13,15-27H2,1-7H3,(H,45,46)/t31-,32-,33+,34-,35+,38+,39-,40-,41+/m1/s1.

What are the key properties of 4-[(1R,3aR,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethylamino]-1-(dimethylamino)-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]benzoic acid?

4-[(1R,3aR,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethylamino]-1-(dimethylamino)-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]benzoic acid has a molecular weight of 696.06 g/mol, XLogP of 8.18, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,3aR,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethylamino]-1-(dimethylamino)-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]benzoic acid is sourced from PubChem (CID 90314412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).