5-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethylamino]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-3,3-dimethylpentanoic acid

C43H72N2O3S — CID 157247400

About 5-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethylamino]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-3,3-dimethylpentanoic acid

5-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethylamino]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-3,3-dimethylpentanoic acid (PubChem CID 157247400) has the molecular formula C43H72N2O3S and a molecular weight of 697.13 g/mol. Its IUPAC name is 5-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethylamino]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-3,3-dimethylpentanoic acid.

Molecular Properties

• Compound Name: 5-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethylamino]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-3,3-dimethylpentanoic acid
• PubChem CID: 157247400
• Molecular Formula: C43H72N2O3S
• Molecular Weight: 697.13 g/mol
• Exact Mass: 696.53
• IUPAC Name: 5-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethylamino]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-3,3-dimethylpentanoic acid
• SMILES: C=C(C)[C@@H]1CC[C@]2(NCCN3CCS(=C)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(CCC(C)(C)CC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C43H72N2O3S/c1-30(2)32-15-20-43(44-23-24-45-25-27-49(10,48)28-26-45)22-21-41(8)33(37(32)43)11-12-35-40(7)18-14-31(13-17-38(3,4)29-36(46)47)39(5,6)34(40)16-19-42(35,41)9/h14,32-35,37,44H,1,10-13,15-29H2,2-9H3,(H,46,47)/t32-,33+,34-,35+,37+,40-,41+,42+,43-/m0/s1
• InChIKey: SMQLAFUHOWAHQH-MLLZBLOUSA-N
• XLogP: 8.84
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.13
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethylamino]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-3,3-dimethylpentanoic acid?

The IUPAC name of 5-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethylamino]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-3,3-dimethylpentanoic acid (CID 157247400) is 5-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethylamino]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-3,3-dimethylpentanoic acid.

What is the SMILES notation for 5-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethylamino]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-3,3-dimethylpentanoic acid?

The canonical SMILES for 5-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethylamino]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-3,3-dimethylpentanoic acid is C=C(C)[C@@H]1CC[C@]2(NCCN3CCS(=C)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(CCC(C)(C)CC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of 5-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethylamino]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-3,3-dimethylpentanoic acid?

The InChIKey is SMQLAFUHOWAHQH-MLLZBLOUSA-N. The full InChI is InChI=1S/C43H72N2O3S/c1-30(2)32-15-20-43(44-23-24-45-25-27-49(10,48)28-26-45)22-21-41(8)33(37(32)43)11-12-35-40(7)18-14-31(13-17-38(3,4)29-36(46)47)39(5,6)34(40)16-19-42(35,41)9/h14,32-35,37,44H,1,10-13,15-29H2,2-9H3,(H,46,47)/t32-,33+,34-,35+,37+,40-,41+,42+,43-/m0/s1.

What are the key properties of 5-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethylamino]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-3,3-dimethylpentanoic acid?

5-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethylamino]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-3,3-dimethylpentanoic acid has a molecular weight of 697.13 g/mol, XLogP of 8.84, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)ethylamino]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-3,3-dimethylpentanoic acid is sourced from PubChem (CID 157247400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).