4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[[(2S)-3-carboxy-1-(1,1-dihydroxy-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]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

C45H66N2O7S — CID 89396008

About 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[[(2S)-3-carboxy-1-(1,1-dihydroxy-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]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,11bR,13aR,13bR)-3a-[[[(2S)-3-carboxy-1-(1,1-dihydroxy-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]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 89396008) has the molecular formula C45H66N2O7S and a molecular weight of 779.10 g/mol. Its IUPAC name is 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[[(2S)-3-carboxy-1-(1,1-dihydroxy-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]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,11bR,13aR,13bR)-3a-[[[(2S)-3-carboxy-1-(1,1-dihydroxy-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]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: 89396008
• Molecular Formula: C45H66N2O7S
• Molecular Weight: 779.10 g/mol
• Exact Mass: 778.46
• IUPAC Name: 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[[(2S)-3-carboxy-1-(1,1-dihydroxy-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]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(CN[C@@H](CC(=O)O)C(=O)N3CCS(O)(O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C45H66N2O7S/c1-28(2)31-14-19-45(27-46-34(26-37(48)49)39(50)47-22-24-55(53,54)25-23-47)21-20-43(6)33(38(31)45)12-13-36-42(5)17-15-32(29-8-10-30(11-9-29)40(51)52)41(3,4)35(42)16-18-44(36,43)7/h8-11,15,31,33-36,38,46,53-54H,1,12-14,16-27H2,2-7H3,(H,48,49)(H,51,52)/t31-,33+,34-,35-,36+,38+,42-,43+,44+,45+/m0/s1
• InChIKey: MWSPJWAFIRJQIM-SNYMWILVSA-N
• XLogP: 9.06
• TPSA: 147.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.10
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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-[[[(2S)-3-carboxy-1-(1,1-dihydroxy-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]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,11bR,13aR,13bR)-3a-[[[(2S)-3-carboxy-1-(1,1-dihydroxy-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]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 89396008) is 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[[(2S)-3-carboxy-1-(1,1-dihydroxy-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]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,11bR,13aR,13bR)-3a-[[[(2S)-3-carboxy-1-(1,1-dihydroxy-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]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,11bR,13aR,13bR)-3a-[[[(2S)-3-carboxy-1-(1,1-dihydroxy-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]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(CN[C@@H](CC(=O)O)C(=O)N3CCS(O)(O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[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,11bR,13aR,13bR)-3a-[[[(2S)-3-carboxy-1-(1,1-dihydroxy-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]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 MWSPJWAFIRJQIM-SNYMWILVSA-N. The full InChI is InChI=1S/C45H66N2O7S/c1-28(2)31-14-19-45(27-46-34(26-37(48)49)39(50)47-22-24-55(53,54)25-23-47)21-20-43(6)33(38(31)45)12-13-36-42(5)17-15-32(29-8-10-30(11-9-29)40(51)52)41(3,4)35(42)16-18-44(36,43)7/h8-11,15,31,33-36,38,46,53-54H,1,12-14,16-27H2,2-7H3,(H,48,49)(H,51,52)/t31-,33+,34-,35-,36+,38+,42-,43+,44+,45+/m0/s1.

What are the key properties of 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[[(2S)-3-carboxy-1-(1,1-dihydroxy-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]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,11bR,13aR,13bR)-3a-[[[(2S)-3-carboxy-1-(1,1-dihydroxy-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]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 779.10 g/mol, XLogP of 9.06, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[[(2S)-3-carboxy-1-(1,1-dihydroxy-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]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 89396008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).