(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-amine

C42H64N2O2S — CID 90325403

About (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-amine

(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-amine (PubChem CID 90325403) has the molecular formula C42H64N2O2S and a molecular weight of 661.05 g/mol. Its IUPAC name is (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-amine.

Molecular Properties

• Compound Name: (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-amine
• PubChem CID: 90325403
• Molecular Formula: C42H64N2O2S
• Molecular Weight: 661.05 g/mol
• Exact Mass: 660.47
• IUPAC Name: (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-amine
• SMILES: C=C(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)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C42H64N2O2S/c1-29(2)32-15-20-42(43-23-24-44-25-27-47(45,46)28-26-44)22-21-40(7)34(37(32)42)13-14-36-39(6)18-16-33(31-11-9-30(3)10-12-31)38(4,5)35(39)17-19-41(36,40)8/h9-12,16,32,34-37,43H,1,13-15,17-28H2,2-8H3/t32-,34+,35-,36+,37+,39-,40+,41+,42-/m0/s1
• InChIKey: ANLFYZSDXGUJDN-GVTXPSEMSA-N
• XLogP: 8.72
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.05
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-amine?

The IUPAC name of (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-amine (CID 90325403) is (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-amine.

What is the SMILES notation for (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-amine?

The canonical SMILES for (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-amine is C=C(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)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-amine?

The InChIKey is ANLFYZSDXGUJDN-GVTXPSEMSA-N. The full InChI is InChI=1S/C42H64N2O2S/c1-29(2)32-15-20-42(43-23-24-44-25-27-47(45,46)28-26-44)22-21-40(7)34(37(32)42)13-14-36-39(6)18-16-33(31-11-9-30(3)10-12-31)38(4,5)35(39)17-19-41(36,40)8/h9-12,16,32,34-37,43H,1,13-15,17-28H2,2-8H3/t32-,34+,35-,36+,37+,39-,40+,41+,42-/m0/s1.

What are the key properties of (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-amine?

(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-amine has a molecular weight of 661.05 g/mol, XLogP of 8.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-amine is sourced from PubChem (CID 90325403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).