(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-penta-1,3-dienyl-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

C40H64N2O2S — CID 123520678

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-penta-1,3-dienyl-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-penta-1,3-dienyl-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 123520678) has the molecular formula C40H64N2O2S and a molecular weight of 637.03 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-penta-1,3-dienyl-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-penta-1,3-dienyl-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: 123520678
• Molecular Formula: C40H64N2O2S
• Molecular Weight: 637.03 g/mol
• Exact Mass: 636.47
• 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-penta-1,3-dienyl-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(C=CC=CC)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C40H64N2O2S/c1-9-10-11-12-30-15-18-37(6)33(36(30,4)5)17-19-39(8)34(37)14-13-32-35-31(29(2)3)16-20-40(35,22-21-38(32,39)7)41-23-24-42-25-27-45(43,44)28-26-42/h9-12,15,31-35,41H,2,13-14,16-28H2,1,3-8H3/t31-,32+,33-,34+,35+,37-,38+,39+,40-/m0/s1
• InChIKey: UTJUJLHLPHAYMJ-VUZSBTEMSA-N
• XLogP: 8.39
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.03
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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-penta-1,3-dienyl-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-penta-1,3-dienyl-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 123520678) 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-penta-1,3-dienyl-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-penta-1,3-dienyl-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-penta-1,3-dienyl-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(C=CC=CC)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-penta-1,3-dienyl-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 UTJUJLHLPHAYMJ-VUZSBTEMSA-N. The full InChI is InChI=1S/C40H64N2O2S/c1-9-10-11-12-30-15-18-37(6)33(36(30,4)5)17-19-39(8)34(37)14-13-32-35-31(29(2)3)16-20-40(35,22-21-38(32,39)7)41-23-24-42-25-27-45(43,44)28-26-42/h9-12,15,31-35,41H,2,13-14,16-28H2,1,3-8H3/t31-,32+,33-,34+,35+,37-,38+,39+,40-/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-penta-1,3-dienyl-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-penta-1,3-dienyl-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 637.03 g/mol, XLogP of 8.39, 7 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-penta-1,3-dienyl-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 123520678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).