Methyl 4-[1-(dimethylamino)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate
C42H65N3O4S — CID 123515891
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACmethyl 4-[1-(dimethylamino)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate
SMILESCOC(=O)c1ccc(C2=CCC3(C)C(CCC4(C)C3CCC3C5C(N(C)C)CCC5(NCCN5CCS(=O)(=O)CC5)CCC34C)C2(C)C)cc1
InChIInChI=1S/C42H65N3O4S/c1-38(2)31(29-9-11-30(12-10-29)37(46)49-8)15-18-39(3)34(38)17-19-41(5)35(39)14-13-32-36-33(44(6)7)16-20-42(36,22-21-40(32,41)4)43-23-24-45-25-27-50(47,48)28-26-45/h9-12,15,32-36,43H,13-14,16-28H2,1-8H3
InChIKeyHFNRFZASEZBAFC-UHFFFAOYSA-N
MW708.07 g/mol
LogP6.93
Rot. Bonds7
About Methyl 4-[1-(dimethylamino)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate
Methyl 4-[1-(dimethylamino)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate (PubChem CID 123515891) has the molecular formula C42H65N3O4S and a molecular weight of 708.07 g/mol. Its IUPAC name is methyl 4-[1-(dimethylamino)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate.
Molecular Properties
| Compound Name | Methyl 4-[1-(dimethylamino)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate |
|---|---|
| PubChem CID | 123515891 |
| Molecular Formula | C42H65N3O4S |
| Molecular Weight | 708.07 g/mol |
| Exact Mass | 707.47 |
| IUPAC Name | methyl 4-[1-(dimethylamino)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate |
| SMILES | COC(=O)c1ccc(C2=CCC3(C)C(CCC4(C)C3CCC3C5C(N(C)C)CCC5(NCCN5CCS(=O)(=O)CC5)CCC34C)C2(C)C)cc1 |
| InChI | InChI=1S/C42H65N3O4S/c1-38(2)31(29-9-11-30(12-10-29)37(46)49-8)15-18-39(3)34(38)17-19-41(5)35(39)14-13-32-36-33(44(6)7)16-20-42(36,22-21-40(32,41)4)43-23-24-45-25-27-50(47,48)28-26-45/h9-12,15,32-36,43H,13-14,16-28H2,1-8H3 |
| InChIKey | HFNRFZASEZBAFC-UHFFFAOYSA-N |
| XLogP | 6.93 |
| TPSA | 78.95 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 7 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 50 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 708.07 |
| LogP ≤ 5 | 6.93 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Frequently Asked Questions
What is the IUPAC name of Methyl 4-[1-(dimethylamino)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate?
The IUPAC name of Methyl 4-[1-(dimethylamino)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate (CID 123515891) is methyl 4-[1-(dimethylamino)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate.
What is the SMILES notation for Methyl 4-[1-(dimethylamino)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate?
The canonical SMILES for Methyl 4-[1-(dimethylamino)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate is COC(=O)c1ccc(C2=CCC3(C)C(CCC4(C)C3CCC3C5C(N(C)C)CCC5(NCCN5CCS(=O)(=O)CC5)CCC34C)C2(C)C)cc1.
What is the InChIKey of Methyl 4-[1-(dimethylamino)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate?
The InChIKey is HFNRFZASEZBAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H65N3O4S/c1-38(2)31(29-9-11-30(12-10-29)37(46)49-8)15-18-39(3)34(38)17-19-41(5)35(39)14-13-32-36-33(44(6)7)16-20-42(36,22-21-40(32,41)4)43-23-24-45-25-27-50(47,48)28-26-45/h9-12,15,32-36,43H,13-14,16-28H2,1-8H3.
What are the key properties of Methyl 4-[1-(dimethylamino)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate?
Methyl 4-[1-(dimethylamino)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate has a molecular weight of 708.07 g/mol, XLogP of 6.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 4-[1-(dimethylamino)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate is sourced from PubChem (CID 123515891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 123515891 — identifiers, structure, computed properties (public domain)
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