2-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-9-(cyclohexen-1-yl)-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-1-yl]propan-2-ol

C41H68N2O3S — CID 144681909

About 2-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-9-(cyclohexen-1-yl)-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-1-yl]propan-2-ol

2-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-9-(cyclohexen-1-yl)-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-1-yl]propan-2-ol (PubChem CID 144681909) has the molecular formula C41H68N2O3S and a molecular weight of 669.07 g/mol. Its IUPAC name is 2-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-9-(cyclohexen-1-yl)-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-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-9-(cyclohexen-1-yl)-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-1-yl]propan-2-ol
• PubChem CID: 144681909
• Molecular Formula: C41H68N2O3S
• Molecular Weight: 669.07 g/mol
• Exact Mass: 668.50
• IUPAC Name: 2-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-9-(cyclohexen-1-yl)-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-1-yl]propan-2-ol
• SMILES: CC(C)(O)[C@@H]1CC[C@]2(NCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CCCCC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C41H68N2O3S/c1-36(2)30(29-11-9-8-10-12-29)15-18-38(5)33(36)17-19-40(7)34(38)14-13-32-35-31(37(3,4)44)16-20-41(35,22-21-39(32,40)6)42-23-24-43-25-27-47(45,46)28-26-43/h11,15,31-35,42,44H,8-10,12-14,16-28H2,1-7H3/t31-,32-,33+,34-,35-,38+,39-,40-,41+/m1/s1
• InChIKey: LVGKMMIJYYABEF-DEYUWROWSA-N
• XLogP: 7.95
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.07
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-9-(cyclohexen-1-yl)-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-1-yl]propan-2-ol?

The IUPAC name of 2-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-9-(cyclohexen-1-yl)-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-1-yl]propan-2-ol (CID 144681909) is 2-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-9-(cyclohexen-1-yl)-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-1-yl]propan-2-ol.

What is the SMILES notation for 2-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-9-(cyclohexen-1-yl)-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-1-yl]propan-2-ol?

The canonical SMILES for 2-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-9-(cyclohexen-1-yl)-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-1-yl]propan-2-ol is CC(C)(O)[C@@H]1CC[C@]2(NCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CCCCC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of 2-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-9-(cyclohexen-1-yl)-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-1-yl]propan-2-ol?

The InChIKey is LVGKMMIJYYABEF-DEYUWROWSA-N. The full InChI is InChI=1S/C41H68N2O3S/c1-36(2)30(29-11-9-8-10-12-29)15-18-38(5)33(36)17-19-40(7)34(38)14-13-32-35-31(37(3,4)44)16-20-41(35,22-21-39(32,40)6)42-23-24-43-25-27-47(45,46)28-26-43/h11,15,31-35,42,44H,8-10,12-14,16-28H2,1-7H3/t31-,32-,33+,34-,35-,38+,39-,40-,41+/m1/s1.

What are the key properties of 2-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-9-(cyclohexen-1-yl)-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-1-yl]propan-2-ol?

2-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-9-(cyclohexen-1-yl)-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-1-yl]propan-2-ol has a molecular weight of 669.07 g/mol, XLogP of 7.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-9-(cyclohexen-1-yl)-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-1-yl]propan-2-ol is sourced from PubChem (CID 144681909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).