Cis-(1S,3R)-3-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2S,3S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-hydroxybutyl]amino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-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
C45H76N2O7S — CID 168784671
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACcis-(1S,3R)-3-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2S,3S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-hydroxybutyl]amino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-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
SMILESCC(C)[C@@H]1CC[C@]2(NC[C@@H]([C@H](C)O)N3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@@H]6C[C@H](C(=O)O)C6(C)C)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C45H76N2O7S/c1-27(2)29-13-18-45(46-26-33(28(3)48)47-21-23-55(52,53)24-22-47)20-19-43(9)30(37(29)45)11-12-35-42(8)16-15-36(41(6,7)34(42)14-17-44(35,43)10)54-39(51)32-25-31(38(49)50)40(32,4)5/h27-37,46,48H,11-26H2,1-10H3,(H,49,50)/t28-,29-,30+,31+,32-,33-,34-,35+,36-,37+,42-,43+,44+,45-/m0/s1
InChIKeyDSJPPWMMTLCVGY-VHYZJOHXSA-N
MW789.18 g/mol
LogP7.20
Rot. Bonds9
About Cis-(1S,3R)-3-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2S,3S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-hydroxybutyl]amino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-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-(1S,3R)-3-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2S,3S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-hydroxybutyl]amino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-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 168784671) has the molecular formula C45H76N2O7S and a molecular weight of 789.18 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2S,3S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-hydroxybutyl]amino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-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-(1S,3R)-3-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2S,3S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-hydroxybutyl]amino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-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 | 168784671 |
| Molecular Formula | C45H76N2O7S |
| Molecular Weight | 789.18 g/mol |
| Exact Mass | 788.54 |
| IUPAC Name | cis-(1S,3R)-3-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2S,3S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-hydroxybutyl]amino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-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 | CC(C)[C@@H]1CC[C@]2(NC[C@@H]([C@H](C)O)N3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@@H]6C[C@H](C(=O)O)C6(C)C)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 |
| InChI | InChI=1S/C45H76N2O7S/c1-27(2)29-13-18-45(46-26-33(28(3)48)47-21-23-55(52,53)24-22-47)20-19-43(9)30(37(29)45)11-12-35-42(8)16-15-36(41(6,7)34(42)14-17-44(35,43)10)54-39(51)32-25-31(38(49)50)40(32,4)5/h27-37,46,48H,11-26H2,1-10H3,(H,49,50)/t28-,29-,30+,31+,32-,33-,34-,35+,36-,37+,42-,43+,44+,45-/m0/s1 |
| InChIKey | DSJPPWMMTLCVGY-VHYZJOHXSA-N |
| XLogP | 7.20 |
| TPSA | 133.24 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 8 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 55 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 789.18 |
| LogP ≤ 5 | 7.20 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Frequently Asked Questions
What is the IUPAC name of Cis-(1S,3R)-3-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2S,3S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-hydroxybutyl]amino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-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-(1S,3R)-3-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2S,3S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-hydroxybutyl]amino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-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 168784671) is cis-(1S,3R)-3-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2S,3S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-hydroxybutyl]amino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-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-(1S,3R)-3-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2S,3S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-hydroxybutyl]amino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-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-(1S,3R)-3-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2S,3S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-hydroxybutyl]amino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-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 CC(C)[C@@H]1CC[C@]2(NC[C@@H]([C@H](C)O)N3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@@H]6C[C@H](C(=O)O)C6(C)C)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.
What is the InChIKey of Cis-(1S,3R)-3-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2S,3S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-hydroxybutyl]amino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-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 DSJPPWMMTLCVGY-VHYZJOHXSA-N. The full InChI is InChI=1S/C45H76N2O7S/c1-27(2)29-13-18-45(46-26-33(28(3)48)47-21-23-55(52,53)24-22-47)20-19-43(9)30(37(29)45)11-12-35-42(8)16-15-36(41(6,7)34(42)14-17-44(35,43)10)54-39(51)32-25-31(38(49)50)40(32,4)5/h27-37,46,48H,11-26H2,1-10H3,(H,49,50)/t28-,29-,30+,31+,32-,33-,34-,35+,36-,37+,42-,43+,44+,45-/m0/s1.
What are the key properties of Cis-(1S,3R)-3-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2S,3S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-hydroxybutyl]amino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-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-(1S,3R)-3-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2S,3S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-hydroxybutyl]amino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-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 789.18 g/mol, XLogP of 7.20, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Cis-(1S,3R)-3-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2S,3S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-hydroxybutyl]amino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-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 168784671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 168784671 — identifiers, structure, computed properties (public domain)
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