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-[(1-methyl-3-phenylpyrazol-5-yl)oxymethyl]cyclohex-3-ene-1-carboxylic acid

C53H76N4O5S — CID 134814885

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-[(1-methyl-3-phenylpyrazol-5-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-[(1-methyl-3-phenylpyrazol-5-yl)oxymethyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 134814885) has the molecular formula C53H76N4O5S and a molecular weight of 881.28 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-[(1-methyl-3-phenylpyrazol-5-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-[(1-methyl-3-phenylpyrazol-5-yl)oxymethyl]cyclohex-3-ene-1-carboxylic acid
• PubChem CID: 134814885
• Molecular Formula: C53H76N4O5S
• Molecular Weight: 881.28 g/mol
• Exact Mass: 880.55
• 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-[(1-methyl-3-phenylpyrazol-5-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(-c8ccccc8)nn7C)(C(=O)O)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C53H76N4O5S/c1-36(2)39-18-25-53(54-28-29-57-30-32-63(60,61)33-31-57)27-26-50(6)41(46(39)53)14-15-44-49(5)21-19-40(48(3,4)43(49)20-22-51(44,50)7)37-16-23-52(24-17-37,47(58)59)35-62-45-34-42(55-56(45)8)38-12-10-9-11-13-38/h9-13,16,19,34,39,41,43-44,46,54H,1,14-15,17-18,20-33,35H2,2-8H3,(H,58,59)/t39-,41+,43-,44+,46+,49-,50+,51+,52?,53-/m0/s1
• InChIKey: AYGMZOBECYCTQB-LXLVTNJJSA-N
• XLogP: 9.91
• TPSA: 113.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.28
LogP ≤ 5	9.91
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-[(1-methyl-3-phenylpyrazol-5-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-[(1-methyl-3-phenylpyrazol-5-yl)oxymethyl]cyclohex-3-ene-1-carboxylic acid (CID 134814885) 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-[(1-methyl-3-phenylpyrazol-5-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-[(1-methyl-3-phenylpyrazol-5-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-[(1-methyl-3-phenylpyrazol-5-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(-c8ccccc8)nn7C)(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-[(1-methyl-3-phenylpyrazol-5-yl)oxymethyl]cyclohex-3-ene-1-carboxylic acid?

The InChIKey is AYGMZOBECYCTQB-LXLVTNJJSA-N. The full InChI is InChI=1S/C53H76N4O5S/c1-36(2)39-18-25-53(54-28-29-57-30-32-63(60,61)33-31-57)27-26-50(6)41(46(39)53)14-15-44-49(5)21-19-40(48(3,4)43(49)20-22-51(44,50)7)37-16-23-52(24-17-37,47(58)59)35-62-45-34-42(55-56(45)8)38-12-10-9-11-13-38/h9-13,16,19,34,39,41,43-44,46,54H,1,14-15,17-18,20-33,35H2,2-8H3,(H,58,59)/t39-,41+,43-,44+,46+,49-,50+,51+,52?,53-/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-[(1-methyl-3-phenylpyrazol-5-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-[(1-methyl-3-phenylpyrazol-5-yl)oxymethyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 881.28 g/mol, XLogP of 9.91, 11 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-[(1-methyl-3-phenylpyrazol-5-yl)oxymethyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 134814885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).