15-hydroxy-24-methoxy-3-[2-(trifluoromethyl)phenyl]sulfonyl-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
C33H29F3N2O7S — CID 166620021
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC15-hydroxy-24-methoxy-3-[2-(trifluoromethyl)phenyl]sulfonyl-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
SMILESCOc1ccc2cc1OCCCNC(=O)c1cc(ccc1O)Oc1ccc3c(c1)CCN(S(=O)(=O)c1ccccc1C(F)(F)F)C23
InChIInChI=1S/C33H29F3N2O7S/c1-43-28-12-7-21-18-29(28)44-16-4-14-37-32(40)25-19-23(9-11-27(25)39)45-22-8-10-24-20(17-22)13-15-38(31(21)24)46(41,42)30-6-3-2-5-26(30)33(34,35)36/h2-3,5-12,17-19,31,39H,4,13-16H2,1H3,(H,37,40)
InChIKeyYNSLPKYXXUBSOK-UHFFFAOYSA-N
MW654.66 g/mol
LogP6.06
Rot. Bonds3
About 15-hydroxy-24-methoxy-3-[2-(trifluoromethyl)phenyl]sulfonyl-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
15-hydroxy-24-methoxy-3-[2-(trifluoromethyl)phenyl]sulfonyl-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one (PubChem CID 166620021) has the molecular formula C33H29F3N2O7S and a molecular weight of 654.66 g/mol. Its IUPAC name is 15-hydroxy-24-methoxy-3-[2-(trifluoromethyl)phenyl]sulfonyl-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one.
Molecular Properties
| Compound Name | 15-hydroxy-24-methoxy-3-[2-(trifluoromethyl)phenyl]sulfonyl-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one |
|---|---|
| PubChem CID | 166620021 |
| Molecular Formula | C33H29F3N2O7S |
| Molecular Weight | 654.66 g/mol |
| Exact Mass | 654.16 |
| IUPAC Name | 15-hydroxy-24-methoxy-3-[2-(trifluoromethyl)phenyl]sulfonyl-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one |
| SMILES | COc1ccc2cc1OCCCNC(=O)c1cc(ccc1O)Oc1ccc3c(c1)CCN(S(=O)(=O)c1ccccc1C(F)(F)F)C23 |
| InChI | InChI=1S/C33H29F3N2O7S/c1-43-28-12-7-21-18-29(28)44-16-4-14-37-32(40)25-19-23(9-11-27(25)39)45-22-8-10-24-20(17-22)13-15-38(31(21)24)46(41,42)30-6-3-2-5-26(30)33(34,35)36/h2-3,5-12,17-19,31,39H,4,13-16H2,1H3,(H,37,40) |
| InChIKey | YNSLPKYXXUBSOK-UHFFFAOYSA-N |
| XLogP | 6.06 |
| TPSA | 114.40 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 7 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 46 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 654.66 |
| LogP ≤ 5 | 6.06 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Frequently Asked Questions
What is the IUPAC name of 15-hydroxy-24-methoxy-3-[2-(trifluoromethyl)phenyl]sulfonyl-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one?
The IUPAC name of 15-hydroxy-24-methoxy-3-[2-(trifluoromethyl)phenyl]sulfonyl-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one (CID 166620021) is 15-hydroxy-24-methoxy-3-[2-(trifluoromethyl)phenyl]sulfonyl-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one.
What is the SMILES notation for 15-hydroxy-24-methoxy-3-[2-(trifluoromethyl)phenyl]sulfonyl-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one?
The canonical SMILES for 15-hydroxy-24-methoxy-3-[2-(trifluoromethyl)phenyl]sulfonyl-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one is COc1ccc2cc1OCCCNC(=O)c1cc(ccc1O)Oc1ccc3c(c1)CCN(S(=O)(=O)c1ccccc1C(F)(F)F)C23.
What is the InChIKey of 15-hydroxy-24-methoxy-3-[2-(trifluoromethyl)phenyl]sulfonyl-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one?
The InChIKey is YNSLPKYXXUBSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F3N2O7S/c1-43-28-12-7-21-18-29(28)44-16-4-14-37-32(40)25-19-23(9-11-27(25)39)45-22-8-10-24-20(17-22)13-15-38(31(21)24)46(41,42)30-6-3-2-5-26(30)33(34,35)36/h2-3,5-12,17-19,31,39H,4,13-16H2,1H3,(H,37,40).
What are the key properties of 15-hydroxy-24-methoxy-3-[2-(trifluoromethyl)phenyl]sulfonyl-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one?
15-hydroxy-24-methoxy-3-[2-(trifluoromethyl)phenyl]sulfonyl-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one has a molecular weight of 654.66 g/mol, XLogP of 6.06, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 15-hydroxy-24-methoxy-3-[2-(trifluoromethyl)phenyl]sulfonyl-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one is sourced from PubChem (CID 166620021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 166620021 — identifiers, structure, computed properties (public domain)
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