4-[(1R,3aS,5aR,5bR,7aR,11aS,13aR,13bR)-3a-[[[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]amino]methyl]-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]benzoic acid

C43H62N2O5S — CID 163925824

About 4-[(1R,3aS,5aR,5bR,7aR,11aS,13aR,13bR)-3a-[[[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]amino]methyl]-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]benzoic acid

4-[(1R,3aS,5aR,5bR,7aR,11aS,13aR,13bR)-3a-[[[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]amino]methyl]-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]benzoic acid (PubChem CID 163925824) has the molecular formula C43H62N2O5S and a molecular weight of 719.04 g/mol. Its IUPAC name is 4-[(1R,3aS,5aR,5bR,7aR,11aS,13aR,13bR)-3a-[[[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]amino]methyl]-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]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1R,3aS,5aR,5bR,7aR,11aS,13aR,13bR)-3a-[[[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]amino]methyl]-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]benzoic acid
• PubChem CID: 163925824
• Molecular Formula: C43H62N2O5S
• Molecular Weight: 719.04 g/mol
• Exact Mass: 718.44
• IUPAC Name: 4-[(1R,3aS,5aR,5bR,7aR,11aS,13aR,13bR)-3a-[[[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]amino]methyl]-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]benzoic acid
• SMILES: C=C(C)[C@@H]1CC[C@]2(CNC(=O)CN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C43H62N2O5S/c1-28(2)31-14-19-43(27-44-36(46)26-45-22-24-51(49,50)25-23-45)21-20-41(6)33(37(31)43)12-13-35-40(5)17-15-32(29-8-10-30(11-9-29)38(47)48)39(3,4)34(40)16-18-42(35,41)7/h8-11,15,31,33-35,37H,1,12-14,16-27H2,2-7H3,(H,44,46)(H,47,48)/t31-,33+,34-,35?,37+,40-,41+,42+,43+/m0/s1
• InChIKey: REJQUXRKTRBCER-PWQFKDKXSA-N
• XLogP: 7.88
• TPSA: 103.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.04
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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,13aR,13bR)-3a-[[[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]amino]methyl]-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]benzoic acid?

The IUPAC name of 4-[(1R,3aS,5aR,5bR,7aR,11aS,13aR,13bR)-3a-[[[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]amino]methyl]-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]benzoic acid (CID 163925824) is 4-[(1R,3aS,5aR,5bR,7aR,11aS,13aR,13bR)-3a-[[[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]amino]methyl]-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]benzoic acid.

What is the SMILES notation for 4-[(1R,3aS,5aR,5bR,7aR,11aS,13aR,13bR)-3a-[[[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]amino]methyl]-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]benzoic acid?

The canonical SMILES for 4-[(1R,3aS,5aR,5bR,7aR,11aS,13aR,13bR)-3a-[[[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]amino]methyl]-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]benzoic acid is C=C(C)[C@@H]1CC[C@]2(CNC(=O)CN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC=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,13aR,13bR)-3a-[[[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]amino]methyl]-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]benzoic acid?

The InChIKey is REJQUXRKTRBCER-PWQFKDKXSA-N. The full InChI is InChI=1S/C43H62N2O5S/c1-28(2)31-14-19-43(27-44-36(46)26-45-22-24-51(49,50)25-23-45)21-20-41(6)33(37(31)43)12-13-35-40(5)17-15-32(29-8-10-30(11-9-29)38(47)48)39(3,4)34(40)16-18-42(35,41)7/h8-11,15,31,33-35,37H,1,12-14,16-27H2,2-7H3,(H,44,46)(H,47,48)/t31-,33+,34-,35?,37+,40-,41+,42+,43+/m0/s1.

What are the key properties of 4-[(1R,3aS,5aR,5bR,7aR,11aS,13aR,13bR)-3a-[[[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]amino]methyl]-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]benzoic acid?

4-[(1R,3aS,5aR,5bR,7aR,11aS,13aR,13bR)-3a-[[[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]amino]methyl]-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]benzoic acid has a molecular weight of 719.04 g/mol, XLogP of 7.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,3aS,5aR,5bR,7aR,11aS,13aR,13bR)-3a-[[[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]amino]methyl]-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]benzoic acid is sourced from PubChem (CID 163925824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).