(7R,11R)-8-ethyl-3-methoxy-7-methyl-11-(2-methyl-1,3-thiazol-5-yl)-17-oxa-5,8,10,20,23,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one

C27H33N7O3S — CID 167047234

IUPAC(7R,11R)-8-ethyl-3-methoxy-7-methyl-11-(2-methyl-1,3-thiazol-5-yl)-17-oxa-5,8,10,20,23,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one
SMILESCCN1C(=O)N[C@@H](c2cnc(C)s2)CCCCCOc2nc(cn3ccnc23)-c2cc(ncc2OC)[C@H]1C
InChIInChI=1S/C27H33N7O3S/c1-5-34-17(2)21-13-19(23(36-4)14-30-21)22-16-33-11-10-28-25(33)26(31-22)37-12-8-6-7-9-20(32-27(34)35)24-15-29-18(3)38-24/h10-11,13-17,20H,5-9,12H2,1-4H3,(H,32,35)/t17-,20-/m1/s1
InChIKeyZYGDDUFFDBXRQV-YLJYHZDGSA-N
MW535.67 g/mol
LogP5.35
Rot. Bonds3

About (7R,11R)-8-ethyl-3-methoxy-7-methyl-11-(2-methyl-1,3-thiazol-5-yl)-17-oxa-5,8,10,20,23,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one

(7R,11R)-8-ethyl-3-methoxy-7-methyl-11-(2-methyl-1,3-thiazol-5-yl)-17-oxa-5,8,10,20,23,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one (PubChem CID 167047234) has the molecular formula C27H33N7O3S and a molecular weight of 535.67 g/mol. Its IUPAC name is (7R,11R)-8-ethyl-3-methoxy-7-methyl-11-(2-methyl-1,3-thiazol-5-yl)-17-oxa-5,8,10,20,23,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one.

Molecular Properties

Compound Name(7R,11R)-8-ethyl-3-methoxy-7-methyl-11-(2-methyl-1,3-thiazol-5-yl)-17-oxa-5,8,10,20,23,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one
PubChem CID167047234
Molecular FormulaC27H33N7O3S
Molecular Weight535.67 g/mol
Exact Mass535.24
IUPAC Name(7R,11R)-8-ethyl-3-methoxy-7-methyl-11-(2-methyl-1,3-thiazol-5-yl)-17-oxa-5,8,10,20,23,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one
SMILESCCN1C(=O)N[C@@H](c2cnc(C)s2)CCCCCOc2nc(cn3ccnc23)-c2cc(ncc2OC)[C@H]1C
InChIInChI=1S/C27H33N7O3S/c1-5-34-17(2)21-13-19(23(36-4)14-30-21)22-16-33-11-10-28-25(33)26(31-22)37-12-8-6-7-9-20(32-27(34)35)24-15-29-18(3)38-24/h10-11,13-17,20H,5-9,12H2,1-4H3,(H,32,35)/t17-,20-/m1/s1
InChIKeyZYGDDUFFDBXRQV-YLJYHZDGSA-N
XLogP5.35
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.67
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (7R,11R)-8-ethyl-3-methoxy-7-methyl-11-(2-methyl-1,3-thiazol-5-yl)-17-oxa-5,8,10,20,23,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,11R)-8-ethyl-3-methoxy-7-methyl-11-(2-methyl-1,3-thiazol-5-yl)-17-oxa-5,8,10,20,23,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one?
The IUPAC name of (7R,11R)-8-ethyl-3-methoxy-7-methyl-11-(2-methyl-1,3-thiazol-5-yl)-17-oxa-5,8,10,20,23,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one (CID 167047234) is (7R,11R)-8-ethyl-3-methoxy-7-methyl-11-(2-methyl-1,3-thiazol-5-yl)-17-oxa-5,8,10,20,23,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one.
What is the SMILES notation for (7R,11R)-8-ethyl-3-methoxy-7-methyl-11-(2-methyl-1,3-thiazol-5-yl)-17-oxa-5,8,10,20,23,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one?
The canonical SMILES for (7R,11R)-8-ethyl-3-methoxy-7-methyl-11-(2-methyl-1,3-thiazol-5-yl)-17-oxa-5,8,10,20,23,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one is CCN1C(=O)N[C@@H](c2cnc(C)s2)CCCCCOc2nc(cn3ccnc23)-c2cc(ncc2OC)[C@H]1C.
What is the InChIKey of (7R,11R)-8-ethyl-3-methoxy-7-methyl-11-(2-methyl-1,3-thiazol-5-yl)-17-oxa-5,8,10,20,23,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one?
The InChIKey is ZYGDDUFFDBXRQV-YLJYHZDGSA-N. The full InChI is InChI=1S/C27H33N7O3S/c1-5-34-17(2)21-13-19(23(36-4)14-30-21)22-16-33-11-10-28-25(33)26(31-22)37-12-8-6-7-9-20(32-27(34)35)24-15-29-18(3)38-24/h10-11,13-17,20H,5-9,12H2,1-4H3,(H,32,35)/t17-,20-/m1/s1.
What are the key properties of (7R,11R)-8-ethyl-3-methoxy-7-methyl-11-(2-methyl-1,3-thiazol-5-yl)-17-oxa-5,8,10,20,23,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one?
(7R,11R)-8-ethyl-3-methoxy-7-methyl-11-(2-methyl-1,3-thiazol-5-yl)-17-oxa-5,8,10,20,23,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one has a molecular weight of 535.67 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,11R)-8-ethyl-3-methoxy-7-methyl-11-(2-methyl-1,3-thiazol-5-yl)-17-oxa-5,8,10,20,23,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one is sourced from PubChem (CID 167047234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).