cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[2-(2-methoxyethoxy)ethoxycarbonylamino]propyl]amino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid

C51H85N3O10S — CID 168784731

About cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[2-(2-methoxyethoxy)ethoxycarbonylamino]propyl]amino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid

cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[2-(2-methoxyethoxy)ethoxycarbonylamino]propyl]amino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 168784731) has the molecular formula C51H85N3O10S and a molecular weight of 932.32 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[2-(2-methoxyethoxy)ethoxycarbonylamino]propyl]amino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[2-(2-methoxyethoxy)ethoxycarbonylamino]propyl]amino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
• PubChem CID: 168784731
• Molecular Formula: C51H85N3O10S
• Molecular Weight: 932.32 g/mol
• Exact Mass: 931.60
• IUPAC Name: cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[2-(2-methoxyethoxy)ethoxycarbonylamino]propyl]amino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
• SMILES: COCCOCCOC(=O)NCC(CN[C@]12CC[C@@H](C3(C)CC3)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)[C@H]5C[C@@H](C(=O)O)C5(C)C)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C51H85N3O10S/c1-45(2)36(42(55)56)30-37(45)43(57)64-40-14-15-48(6)38(46(40,3)4)13-16-50(8)39(48)11-10-35-41-34(47(5)18-19-47)12-17-51(41,21-20-49(35,50)7)53-32-33(54-22-28-65(59,60)29-23-54)31-52-44(58)63-27-26-62-25-24-61-9/h33-41,53H,10-32H2,1-9H3,(H,52,58)(H,55,56)/t33?,34-,35-,36+,37-,38+,39-,40+,41-,48+,49-,50-,51+/m1/s1
• InChIKey: BXDVXONROXJNJV-BZJVHXANSA-N
• XLogP: 7.36
• TPSA: 169.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.32
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[2-(2-methoxyethoxy)ethoxycarbonylamino]propyl]amino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?

The IUPAC name of cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[2-(2-methoxyethoxy)ethoxycarbonylamino]propyl]amino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid (CID 168784731) is cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[2-(2-methoxyethoxy)ethoxycarbonylamino]propyl]amino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid.

What is the SMILES notation for cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[2-(2-methoxyethoxy)ethoxycarbonylamino]propyl]amino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?

The canonical SMILES for cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[2-(2-methoxyethoxy)ethoxycarbonylamino]propyl]amino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid is COCCOCCOC(=O)NCC(CN[C@]12CC[C@@H](C3(C)CC3)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)[C@H]5C[C@@H](C(=O)O)C5(C)C)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)N1CCS(=O)(=O)CC1.

What is the InChIKey of cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[2-(2-methoxyethoxy)ethoxycarbonylamino]propyl]amino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?

The InChIKey is BXDVXONROXJNJV-BZJVHXANSA-N. The full InChI is InChI=1S/C51H85N3O10S/c1-45(2)36(42(55)56)30-37(45)43(57)64-40-14-15-48(6)38(46(40,3)4)13-16-50(8)39(48)11-10-35-41-34(47(5)18-19-47)12-17-51(41,21-20-49(35,50)7)53-32-33(54-22-28-65(59,60)29-23-54)31-52-44(58)63-27-26-62-25-24-61-9/h33-41,53H,10-32H2,1-9H3,(H,52,58)(H,55,56)/t33?,34-,35-,36+,37-,38+,39-,40+,41-,48+,49-,50-,51+/m1/s1.

What are the key properties of cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[2-(2-methoxyethoxy)ethoxycarbonylamino]propyl]amino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?

cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[2-(2-methoxyethoxy)ethoxycarbonylamino]propyl]amino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 932.32 g/mol, XLogP of 7.36, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[2-(2-methoxyethoxy)ethoxycarbonylamino]propyl]amino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 168784731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).