4-[[(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]methylidene]cyclohexane-1-carboxylic acid

C44H70N2O3S — CID 157247399

About 4-[[(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]methylidene]cyclohexane-1-carboxylic acid

4-[[(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]methylidene]cyclohexane-1-carboxylic acid (PubChem CID 157247399) has the molecular formula C44H70N2O3S and a molecular weight of 707.12 g/mol. Its IUPAC name is 4-[[(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]methylidene]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[(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]methylidene]cyclohexane-1-carboxylic acid
• PubChem CID: 157247399
• Molecular Formula: C44H70N2O3S
• Molecular Weight: 707.12 g/mol
• Exact Mass: 706.51
• IUPAC Name: 4-[[(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]methylidene]cyclohexane-1-carboxylic 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(C=C6CCC(C(=O)O)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C44H70N2O3S/c1-30(2)34-16-20-44(45-23-24-46-25-27-50(8,49)28-26-46)22-21-42(6)35(38(34)44)13-14-37-41(5)18-15-33(29-31-9-11-32(12-10-31)39(47)48)40(3,4)36(41)17-19-43(37,42)7/h15,29,32,34-38,45H,1,8-14,16-28H2,2-7H3,(H,47,48)/b31-29-/t32?,34-,35+,36-,37+,38+,41-,42+,43+,44-/m0/s1
• InChIKey: BKFQJDCNCATURV-NOHPICHLSA-N
• XLogP: 8.76
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.12
LogP ≤ 5	8.76
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 4-[[(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]methylidene]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[(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]methylidene]cyclohexane-1-carboxylic acid (CID 157247399) is 4-[[(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]methylidene]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[(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]methylidene]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[(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]methylidene]cyclohexane-1-carboxylic 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(C=C6CCC(C(=O)O)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of 4-[[(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]methylidene]cyclohexane-1-carboxylic acid?

The InChIKey is BKFQJDCNCATURV-NOHPICHLSA-N. The full InChI is InChI=1S/C44H70N2O3S/c1-30(2)34-16-20-44(45-23-24-46-25-27-50(8,49)28-26-46)22-21-42(6)35(38(34)44)13-14-37-41(5)18-15-33(29-31-9-11-32(12-10-31)39(47)48)40(3,4)36(41)17-19-43(37,42)7/h15,29,32,34-38,45H,1,8-14,16-28H2,2-7H3,(H,47,48)/b31-29-/t32?,34-,35+,36-,37+,38+,41-,42+,43+,44-/m0/s1.

What are the key properties of 4-[[(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]methylidene]cyclohexane-1-carboxylic acid?

4-[[(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]methylidene]cyclohexane-1-carboxylic acid has a molecular weight of 707.12 g/mol, XLogP of 8.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(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]methylidene]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 157247399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).