(16S,17S,18S,21S)-18-hydroxy-10-[(16R,17S,18S,21R)-18-hydroxy-17-methoxycarbonyl-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl]-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid
C47H50N2O6 — CID 163113081
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(16S,17S,18S,21S)-18-hydroxy-10-[(16R,17S,18S,21R)-18-hydroxy-17-methoxycarbonyl-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl]-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid
SMILESCOC(=O)[C@]1(C)[C@@H](O)CC[C@@]2(C)c3cc4c5ccccc5n(-n5c6ccccc6c6cc7c(cc65)CC[C@@H]5[C@](C)(C(=O)O)[C@@H](O)CC[C@]75C)c4cc3CC[C@@H]12
InChIInChI=1S/C47H50N2O6/c1-44-20-18-40(50)46(3,42(52)53)38(44)16-14-26-22-36-30(24-32(26)44)28-10-6-8-12-34(28)48(36)49-35-13-9-7-11-29(35)31-25-33-27(23-37(31)49)15-17-39-45(33,2)21-19-41(51)47(39,4)43(54)55-5/h6-13,22-25,38-41,50-51H,14-21H2,1-5H3,(H,52,53)/t38-,39+,40-,41-,44+,45-,46-,47-/m0/s1
InChIKeyRLGYFHRCZNYXHY-YBYDYQQASA-N
MW738.93 g/mol
LogP8.43
Rot. Bonds3
About (16S,17S,18S,21S)-18-hydroxy-10-[(16R,17S,18S,21R)-18-hydroxy-17-methoxycarbonyl-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl]-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid
(16S,17S,18S,21S)-18-hydroxy-10-[(16R,17S,18S,21R)-18-hydroxy-17-methoxycarbonyl-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl]-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid (PubChem CID 163113081) has the molecular formula C47H50N2O6 and a molecular weight of 738.93 g/mol. Its IUPAC name is (16S,17S,18S,21S)-18-hydroxy-10-[(16R,17S,18S,21R)-18-hydroxy-17-methoxycarbonyl-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl]-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid.
Molecular Properties
| Compound Name | (16S,17S,18S,21S)-18-hydroxy-10-[(16R,17S,18S,21R)-18-hydroxy-17-methoxycarbonyl-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl]-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid |
|---|---|
| PubChem CID | 163113081 |
| Molecular Formula | C47H50N2O6 |
| Molecular Weight | 738.93 g/mol |
| Exact Mass | 738.37 |
| IUPAC Name | (16S,17S,18S,21S)-18-hydroxy-10-[(16R,17S,18S,21R)-18-hydroxy-17-methoxycarbonyl-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl]-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid |
| SMILES | COC(=O)[C@]1(C)[C@@H](O)CC[C@@]2(C)c3cc4c5ccccc5n(-n5c6ccccc6c6cc7c(cc65)CC[C@@H]5[C@](C)(C(=O)O)[C@@H](O)CC[C@]75C)c4cc3CC[C@@H]12 |
| InChI | InChI=1S/C47H50N2O6/c1-44-20-18-40(50)46(3,42(52)53)38(44)16-14-26-22-36-30(24-32(26)44)28-10-6-8-12-34(28)48(36)49-35-13-9-7-11-29(35)31-25-33-27(23-37(31)49)15-17-39-45(33,2)21-19-41(51)47(39,4)43(54)55-5/h6-13,22-25,38-41,50-51H,14-21H2,1-5H3,(H,52,53)/t38-,39+,40-,41-,44+,45-,46-,47-/m0/s1 |
| InChIKey | RLGYFHRCZNYXHY-YBYDYQQASA-N |
| XLogP | 8.43 |
| TPSA | 113.92 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 7 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 55 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 738.93 |
| LogP ≤ 5 | 8.43 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Frequently Asked Questions
What is the IUPAC name of (16S,17S,18S,21S)-18-hydroxy-10-[(16R,17S,18S,21R)-18-hydroxy-17-methoxycarbonyl-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl]-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid?
The IUPAC name of (16S,17S,18S,21S)-18-hydroxy-10-[(16R,17S,18S,21R)-18-hydroxy-17-methoxycarbonyl-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl]-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid (CID 163113081) is (16S,17S,18S,21S)-18-hydroxy-10-[(16R,17S,18S,21R)-18-hydroxy-17-methoxycarbonyl-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl]-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid.
What is the SMILES notation for (16S,17S,18S,21S)-18-hydroxy-10-[(16R,17S,18S,21R)-18-hydroxy-17-methoxycarbonyl-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl]-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid?
The canonical SMILES for (16S,17S,18S,21S)-18-hydroxy-10-[(16R,17S,18S,21R)-18-hydroxy-17-methoxycarbonyl-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl]-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid is COC(=O)[C@]1(C)[C@@H](O)CC[C@@]2(C)c3cc4c5ccccc5n(-n5c6ccccc6c6cc7c(cc65)CC[C@@H]5[C@](C)(C(=O)O)[C@@H](O)CC[C@]75C)c4cc3CC[C@@H]12.
What is the InChIKey of (16S,17S,18S,21S)-18-hydroxy-10-[(16R,17S,18S,21R)-18-hydroxy-17-methoxycarbonyl-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl]-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid?
The InChIKey is RLGYFHRCZNYXHY-YBYDYQQASA-N. The full InChI is InChI=1S/C47H50N2O6/c1-44-20-18-40(50)46(3,42(52)53)38(44)16-14-26-22-36-30(24-32(26)44)28-10-6-8-12-34(28)48(36)49-35-13-9-7-11-29(35)31-25-33-27(23-37(31)49)15-17-39-45(33,2)21-19-41(51)47(39,4)43(54)55-5/h6-13,22-25,38-41,50-51H,14-21H2,1-5H3,(H,52,53)/t38-,39+,40-,41-,44+,45-,46-,47-/m0/s1.
What are the key properties of (16S,17S,18S,21S)-18-hydroxy-10-[(16R,17S,18S,21R)-18-hydroxy-17-methoxycarbonyl-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl]-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid?
(16S,17S,18S,21S)-18-hydroxy-10-[(16R,17S,18S,21R)-18-hydroxy-17-methoxycarbonyl-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl]-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid has a molecular weight of 738.93 g/mol, XLogP of 8.43, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (16S,17S,18S,21S)-18-hydroxy-10-[(16R,17S,18S,21R)-18-hydroxy-17-methoxycarbonyl-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl]-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid is sourced from PubChem (CID 163113081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 163113081 — identifiers, structure, computed properties (public domain)
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