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
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACcis-(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
SMILESCOCCOCCOC(=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
InChIInChI=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
InChIKeyBXDVXONROXJNJV-BZJVHXANSA-N
MW932.32 g/mol
LogP7.36
Rot. Bonds16
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).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 168784731 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.