(3aR,5aR,5bR,7aS,11aS,11bR,13aS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,9,11a-hexamethyl-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one

C36H60N2O3S — CID 161111908

About (3aR,5aR,5bR,7aS,11aS,11bR,13aS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,9,11a-hexamethyl-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one

(3aR,5aR,5bR,7aS,11aS,11bR,13aS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,9,11a-hexamethyl-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one (PubChem CID 161111908) has the molecular formula C36H60N2O3S and a molecular weight of 600.95 g/mol. Its IUPAC name is (3aR,5aR,5bR,7aS,11aS,11bR,13aS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,9,11a-hexamethyl-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one.

Molecular Properties

• Compound Name: (3aR,5aR,5bR,7aS,11aS,11bR,13aS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,9,11a-hexamethyl-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one
• PubChem CID: 161111908
• Molecular Formula: C36H60N2O3S
• Molecular Weight: 600.95 g/mol
• Exact Mass: 600.43
• IUPAC Name: (3aR,5aR,5bR,7aS,11aS,11bR,13aS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,9,11a-hexamethyl-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one
• SMILES: CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CCC(C)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(NCCN2CCS(=O)(=O)CC2)CC1=O
• InChI: InChI=1S/C36H60N2O3S/c1-24(2)30-27(39)23-36(37-17-18-38-19-21-42(40,41)22-20-38)16-15-34(7)26(31(30)36)9-10-29-33(6)13-11-25(3)32(4,5)28(33)12-14-35(29,34)8/h24-26,28-29,37H,9-23H2,1-8H3/t25?,26-,28+,29-,33+,34-,35-,36-/m1/s1
• InChIKey: SHOSEFKFHPJGIA-YXRJMHAUSA-N
• XLogP: 6.68
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.95
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3aR,5aR,5bR,7aS,11aS,11bR,13aS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,9,11a-hexamethyl-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one?

The IUPAC name of (3aR,5aR,5bR,7aS,11aS,11bR,13aS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,9,11a-hexamethyl-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one (CID 161111908) is (3aR,5aR,5bR,7aS,11aS,11bR,13aS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,9,11a-hexamethyl-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one.

What is the SMILES notation for (3aR,5aR,5bR,7aS,11aS,11bR,13aS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,9,11a-hexamethyl-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one?

The canonical SMILES for (3aR,5aR,5bR,7aS,11aS,11bR,13aS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,9,11a-hexamethyl-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one is CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CCC(C)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(NCCN2CCS(=O)(=O)CC2)CC1=O.

What is the InChIKey of (3aR,5aR,5bR,7aS,11aS,11bR,13aS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,9,11a-hexamethyl-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one?

The InChIKey is SHOSEFKFHPJGIA-YXRJMHAUSA-N. The full InChI is InChI=1S/C36H60N2O3S/c1-24(2)30-27(39)23-36(37-17-18-38-19-21-42(40,41)22-20-38)16-15-34(7)26(31(30)36)9-10-29-33(6)13-11-25(3)32(4,5)28(33)12-14-35(29,34)8/h24-26,28-29,37H,9-23H2,1-8H3/t25?,26-,28+,29-,33+,34-,35-,36-/m1/s1.

What are the key properties of (3aR,5aR,5bR,7aS,11aS,11bR,13aS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,9,11a-hexamethyl-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one?

(3aR,5aR,5bR,7aS,11aS,11bR,13aS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,9,11a-hexamethyl-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one has a molecular weight of 600.95 g/mol, XLogP of 6.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,5aR,5bR,7aS,11aS,11bR,13aS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,9,11a-hexamethyl-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one is sourced from PubChem (CID 161111908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).