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]-1-(1,3-thiazol-2-yloxymethyl)cyclohex-3-ene-1-carboxylic acid

C47H71N3O4S2 — CID 158435227

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]-1-(1,3-thiazol-2-yloxymethyl)cyclohex-3-ene-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]-1-(1,3-thiazol-2-yloxymethyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 158435227) has the molecular formula C47H71N3O4S2 and a molecular weight of 806.24 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]-1-(1,3-thiazol-2-yloxymethyl)cyclohex-3-ene-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]-1-(1,3-thiazol-2-yloxymethyl)cyclohex-3-ene-1-carboxylic acid
• PubChem CID: 158435227
• Molecular Formula: C47H71N3O4S2
• Molecular Weight: 806.24 g/mol
• Exact Mass: 805.49
• 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]-1-(1,3-thiazol-2-yloxymethyl)cyclohex-3-ene-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(C6=CCC(COc7nccs7)(C(=O)O)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C47H71N3O4S2/c1-32(2)34-13-20-47(49-23-25-50-26-29-56(8,53)30-27-50)22-21-44(6)36(39(34)47)9-10-38-43(5)16-14-35(42(3,4)37(43)15-17-45(38,44)7)33-11-18-46(19-12-33,40(51)52)31-54-41-48-24-28-55-41/h11,14,24,28,34,36-39,49H,1,8-10,12-13,15-23,25-27,29-31H2,2-7H3,(H,51,52)/t34-,36+,37-,38+,39+,43-,44+,45+,46?,47-/m0/s1
• InChIKey: NGFFIPOYNZYSTP-HIFIVTRBSA-N
• XLogP: 9.27
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.24
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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]-1-(1,3-thiazol-2-yloxymethyl)cyclohex-3-ene-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]-1-(1,3-thiazol-2-yloxymethyl)cyclohex-3-ene-1-carboxylic acid (CID 158435227) 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]-1-(1,3-thiazol-2-yloxymethyl)cyclohex-3-ene-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]-1-(1,3-thiazol-2-yloxymethyl)cyclohex-3-ene-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]-1-(1,3-thiazol-2-yloxymethyl)cyclohex-3-ene-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(C6=CCC(COc7nccs7)(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]-1-(1,3-thiazol-2-yloxymethyl)cyclohex-3-ene-1-carboxylic acid?

The InChIKey is NGFFIPOYNZYSTP-HIFIVTRBSA-N. The full InChI is InChI=1S/C47H71N3O4S2/c1-32(2)34-13-20-47(49-23-25-50-26-29-56(8,53)30-27-50)22-21-44(6)36(39(34)47)9-10-38-43(5)16-14-35(42(3,4)37(43)15-17-45(38,44)7)33-11-18-46(19-12-33,40(51)52)31-54-41-48-24-28-55-41/h11,14,24,28,34,36-39,49H,1,8-10,12-13,15-23,25-27,29-31H2,2-7H3,(H,51,52)/t34-,36+,37-,38+,39+,43-,44+,45+,46?,47-/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]-1-(1,3-thiazol-2-yloxymethyl)cyclohex-3-ene-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]-1-(1,3-thiazol-2-yloxymethyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 806.24 g/mol, XLogP of 9.27, 10 rotatable bonds, 2 hydrogen bond donors, and 7 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]-1-(1,3-thiazol-2-yloxymethyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 158435227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).