4-[(1R,3aS,5aR,5bR,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-[(5-methyl-1,2-thiazol-3-yl)oxymethyl]cyclohex-3-ene-1-carboxylic acid

C47H71N3O5S2 — CID 130344384

About 4-[(1R,3aS,5aR,5bR,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-[(5-methyl-1,2-thiazol-3-yl)oxymethyl]cyclohex-3-ene-1-carboxylic acid

4-[(1R,3aS,5aR,5bR,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-[(5-methyl-1,2-thiazol-3-yl)oxymethyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 130344384) has the molecular formula C47H71N3O5S2 and a molecular weight of 822.23 g/mol. Its IUPAC name is 4-[(1R,3aS,5aR,5bR,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-[(5-methyl-1,2-thiazol-3-yl)oxymethyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(1R,3aS,5aR,5bR,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-[(5-methyl-1,2-thiazol-3-yl)oxymethyl]cyclohex-3-ene-1-carboxylic acid
• PubChem CID: 130344384
• Molecular Formula: C47H71N3O5S2
• Molecular Weight: 822.23 g/mol
• Exact Mass: 821.48
• IUPAC Name: 4-[(1R,3aS,5aR,5bR,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-[(5-methyl-1,2-thiazol-3-yl)oxymethyl]cyclohex-3-ene-1-carboxylic acid
• 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(C6=CCC(COc7cc(C)sn7)(C(=O)O)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C47H71N3O5S2/c1-31(2)34-13-20-47(48-23-24-50-25-27-57(53,54)28-26-50)22-21-44(7)36(40(34)47)9-10-38-43(6)16-14-35(42(4,5)37(43)15-17-45(38,44)8)33-11-18-46(19-12-33,41(51)52)30-55-39-29-32(3)56-49-39/h11,14,29,34,36-38,40,48H,1,9-10,12-13,15-28,30H2,2-8H3,(H,51,52)/t34-,36+,37-,38+,40+,43-,44+,45+,46?,47-/m0/s1
• InChIKey: VARVREIUKCXVSZ-JVLOLCGSSA-N
• XLogP: 9.28
• TPSA: 108.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.23
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,3aS,5aR,5bR,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-[(5-methyl-1,2-thiazol-3-yl)oxymethyl]cyclohex-3-ene-1-carboxylic acid?

The IUPAC name of 4-[(1R,3aS,5aR,5bR,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-[(5-methyl-1,2-thiazol-3-yl)oxymethyl]cyclohex-3-ene-1-carboxylic acid (CID 130344384) is 4-[(1R,3aS,5aR,5bR,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-[(5-methyl-1,2-thiazol-3-yl)oxymethyl]cyclohex-3-ene-1-carboxylic acid.

What is the SMILES notation for 4-[(1R,3aS,5aR,5bR,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-[(5-methyl-1,2-thiazol-3-yl)oxymethyl]cyclohex-3-ene-1-carboxylic acid?

The canonical SMILES for 4-[(1R,3aS,5aR,5bR,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-[(5-methyl-1,2-thiazol-3-yl)oxymethyl]cyclohex-3-ene-1-carboxylic acid 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(C6=CCC(COc7cc(C)sn7)(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)-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-[(5-methyl-1,2-thiazol-3-yl)oxymethyl]cyclohex-3-ene-1-carboxylic acid?

The InChIKey is VARVREIUKCXVSZ-JVLOLCGSSA-N. The full InChI is InChI=1S/C47H71N3O5S2/c1-31(2)34-13-20-47(48-23-24-50-25-27-57(53,54)28-26-50)22-21-44(7)36(40(34)47)9-10-38-43(6)16-14-35(42(4,5)37(43)15-17-45(38,44)8)33-11-18-46(19-12-33,41(51)52)30-55-39-29-32(3)56-49-39/h11,14,29,34,36-38,40,48H,1,9-10,12-13,15-28,30H2,2-8H3,(H,51,52)/t34-,36+,37-,38+,40+,43-,44+,45+,46?,47-/m0/s1.

What are the key properties of 4-[(1R,3aS,5aR,5bR,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-[(5-methyl-1,2-thiazol-3-yl)oxymethyl]cyclohex-3-ene-1-carboxylic acid?

4-[(1R,3aS,5aR,5bR,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-[(5-methyl-1,2-thiazol-3-yl)oxymethyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 822.23 g/mol, XLogP of 9.28, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,3aS,5aR,5bR,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-[(5-methyl-1,2-thiazol-3-yl)oxymethyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 130344384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).