2-[[4-[(1R,3aS,5aR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-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-carboxycyclohex-3-en-1-yl]methoxy]-1,3-thiazole-4-carboxylic acid

C47H69N3O7S2 — CID 137451391

About 2-[[4-[(1R,3aS,5aR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-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-carboxycyclohex-3-en-1-yl]methoxy]-1,3-thiazole-4-carboxylic acid

2-[[4-[(1R,3aS,5aR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-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-carboxycyclohex-3-en-1-yl]methoxy]-1,3-thiazole-4-carboxylic acid (PubChem CID 137451391) has the molecular formula C47H69N3O7S2 and a molecular weight of 852.22 g/mol. Its IUPAC name is 2-[[4-[(1R,3aS,5aR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-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-carboxycyclohex-3-en-1-yl]methoxy]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[(1R,3aS,5aR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-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-carboxycyclohex-3-en-1-yl]methoxy]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 137451391
• Molecular Formula: C47H69N3O7S2
• Molecular Weight: 852.22 g/mol
• Exact Mass: 851.46
• IUPAC Name: 2-[[4-[(1R,3aS,5aR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-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-carboxycyclohex-3-en-1-yl]methoxy]-1,3-thiazole-4-carboxylic acid
• SMILES: C=C(C)[C@@H]1CC[C@]2(NCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@H]4C3(C)CC[C@H]3C(C)(C)C(C5=CCC(COc6nc(C(=O)O)cs6)(C(=O)O)CC5)=CC[C@@]34C)[C@@H]12
• InChI: InChI=1S/C47H69N3O7S2/c1-30(2)32-12-19-47(48-22-23-50-24-26-59(55,56)27-25-50)21-20-44(6)34(38(32)47)8-9-37-43(5)15-13-33(42(3,4)36(43)14-16-45(37,44)7)31-10-17-46(18-11-31,40(53)54)29-57-41-49-35(28-58-41)39(51)52/h10,13,28,32,34,36-38,48H,1,8-9,11-12,14-27,29H2,2-7H3,(H,51,52)(H,53,54)/t32-,34+,36-,37+,38+,43-,44+,45?,46?,47-/m0/s1
• InChIKey: YHZSWYPWDACAHN-ZXZTUQTISA-N
• XLogP: 8.67
• TPSA: 146.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.22
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(1R,3aS,5aR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-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-carboxycyclohex-3-en-1-yl]methoxy]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[[4-[(1R,3aS,5aR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-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-carboxycyclohex-3-en-1-yl]methoxy]-1,3-thiazole-4-carboxylic acid (CID 137451391) is 2-[[4-[(1R,3aS,5aR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-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-carboxycyclohex-3-en-1-yl]methoxy]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[[4-[(1R,3aS,5aR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-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-carboxycyclohex-3-en-1-yl]methoxy]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[[4-[(1R,3aS,5aR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-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-carboxycyclohex-3-en-1-yl]methoxy]-1,3-thiazole-4-carboxylic acid is C=C(C)[C@@H]1CC[C@]2(NCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@H]4C3(C)CC[C@H]3C(C)(C)C(C5=CCC(COc6nc(C(=O)O)cs6)(C(=O)O)CC5)=CC[C@@]34C)[C@@H]12.

What is the InChIKey of 2-[[4-[(1R,3aS,5aR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-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-carboxycyclohex-3-en-1-yl]methoxy]-1,3-thiazole-4-carboxylic acid?

The InChIKey is YHZSWYPWDACAHN-ZXZTUQTISA-N. The full InChI is InChI=1S/C47H69N3O7S2/c1-30(2)32-12-19-47(48-22-23-50-24-26-59(55,56)27-25-50)21-20-44(6)34(38(32)47)8-9-37-43(5)15-13-33(42(3,4)36(43)14-16-45(37,44)7)31-10-17-46(18-11-31,40(53)54)29-57-41-49-35(28-58-41)39(51)52/h10,13,28,32,34,36-38,48H,1,8-9,11-12,14-27,29H2,2-7H3,(H,51,52)(H,53,54)/t32-,34+,36-,37+,38+,43-,44+,45?,46?,47-/m0/s1.

What are the key properties of 2-[[4-[(1R,3aS,5aR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-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-carboxycyclohex-3-en-1-yl]methoxy]-1,3-thiazole-4-carboxylic acid?

2-[[4-[(1R,3aS,5aR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-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-carboxycyclohex-3-en-1-yl]methoxy]-1,3-thiazole-4-carboxylic acid has a molecular weight of 852.22 g/mol, XLogP of 8.67, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(1R,3aS,5aR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-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-carboxycyclohex-3-en-1-yl]methoxy]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 137451391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).