13-methoxy-16,16-dioxo-16λ6-thia-5,12,15,23-tetrazaheptacyclo[21.5.3.26,9.110,14.117,21.02,7.026,30]pentatriaconta-1(29),2(7),3,5,8,10(33),11,13,17,19,21(32),26(30),27,34-tetradecaen-22-one

C31H24N4O4S — CID 71041623

IUPAC13-methoxy-16,16-dioxo-16λ6-thia-5,12,15,23-tetrazaheptacyclo[21.5.3.26,9.110,14.117,21.02,7.026,30]pentatriaconta-1(29),2(7),3,5,8,10(33),11,13,17,19,21(32),26(30),27,34-tetradecaen-22-one
SMILESCOc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)N1CCc3ccc(cc3C1)-c1ccnc3ccc-2cc13
InChIInChI=1S/C31H24N4O4S/c1-39-30-29-16-23(17-33-30)20-7-8-28-27(15-20)26(9-11-32-28)21-6-5-19-10-12-35(18-24(19)13-21)31(36)22-3-2-4-25(14-22)40(37,38)34-29/h2-9,11,13-17,34H,10,12,18H2,1H3
InChIKeyAZNXDDUMHYOLFX-UHFFFAOYSA-N
MW548.62 g/mol
LogP5.29
Rot. Bonds1

About 13-methoxy-16,16-dioxo-16λ6-thia-5,12,15,23-tetrazaheptacyclo[21.5.3.26,9.110,14.117,21.02,7.026,30]pentatriaconta-1(29),2(7),3,5,8,10(33),11,13,17,19,21(32),26(30),27,34-tetradecaen-22-one

13-methoxy-16,16-dioxo-16λ6-thia-5,12,15,23-tetrazaheptacyclo[21.5.3.26,9.110,14.117,21.02,7.026,30]pentatriaconta-1(29),2(7),3,5,8,10(33),11,13,17,19,21(32),26(30),27,34-tetradecaen-22-one (PubChem CID 71041623) has the molecular formula C31H24N4O4S and a molecular weight of 548.62 g/mol. Its IUPAC name is 13-methoxy-16,16-dioxo-16λ6-thia-5,12,15,23-tetrazaheptacyclo[21.5.3.26,9.110,14.117,21.02,7.026,30]pentatriaconta-1(29),2(7),3,5,8,10(33),11,13,17,19,21(32),26(30),27,34-tetradecaen-22-one.

Molecular Properties

Compound Name13-methoxy-16,16-dioxo-16λ6-thia-5,12,15,23-tetrazaheptacyclo[21.5.3.26,9.110,14.117,21.02,7.026,30]pentatriaconta-1(29),2(7),3,5,8,10(33),11,13,17,19,21(32),26(30),27,34-tetradecaen-22-one
PubChem CID71041623
Molecular FormulaC31H24N4O4S
Molecular Weight548.62 g/mol
Exact Mass548.15
IUPAC Name13-methoxy-16,16-dioxo-16λ6-thia-5,12,15,23-tetrazaheptacyclo[21.5.3.26,9.110,14.117,21.02,7.026,30]pentatriaconta-1(29),2(7),3,5,8,10(33),11,13,17,19,21(32),26(30),27,34-tetradecaen-22-one
SMILESCOc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)N1CCc3ccc(cc3C1)-c1ccnc3ccc-2cc13
InChIInChI=1S/C31H24N4O4S/c1-39-30-29-16-23(17-33-30)20-7-8-28-27(15-20)26(9-11-32-28)21-6-5-19-10-12-35(18-24(19)13-21)31(36)22-3-2-4-25(14-22)40(37,38)34-29/h2-9,11,13-17,34H,10,12,18H2,1H3
InChIKeyAZNXDDUMHYOLFX-UHFFFAOYSA-N
XLogP5.29
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.62
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 13-methoxy-16,16-dioxo-16λ6-thia-5,12,15,23-tetrazaheptacyclo[21.5.3.26,9.110,14.117,21.02,7.026,30]pentatriaconta-1(29),2(7),3,5,8,10(33),11,13,17,19,21(32),26(30),27,34-tetradecaen-22-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-methoxy-16,16-dioxo-16λ6-thia-5,12,15,23-tetrazaheptacyclo[21.5.3.26,9.110,14.117,21.02,7.026,30]pentatriaconta-1(29),2(7),3,5,8,10(33),11,13,17,19,21(32),26(30),27,34-tetradecaen-22-one?
The IUPAC name of 13-methoxy-16,16-dioxo-16λ6-thia-5,12,15,23-tetrazaheptacyclo[21.5.3.26,9.110,14.117,21.02,7.026,30]pentatriaconta-1(29),2(7),3,5,8,10(33),11,13,17,19,21(32),26(30),27,34-tetradecaen-22-one (CID 71041623) is 13-methoxy-16,16-dioxo-16λ6-thia-5,12,15,23-tetrazaheptacyclo[21.5.3.26,9.110,14.117,21.02,7.026,30]pentatriaconta-1(29),2(7),3,5,8,10(33),11,13,17,19,21(32),26(30),27,34-tetradecaen-22-one.
What is the SMILES notation for 13-methoxy-16,16-dioxo-16λ6-thia-5,12,15,23-tetrazaheptacyclo[21.5.3.26,9.110,14.117,21.02,7.026,30]pentatriaconta-1(29),2(7),3,5,8,10(33),11,13,17,19,21(32),26(30),27,34-tetradecaen-22-one?
The canonical SMILES for 13-methoxy-16,16-dioxo-16λ6-thia-5,12,15,23-tetrazaheptacyclo[21.5.3.26,9.110,14.117,21.02,7.026,30]pentatriaconta-1(29),2(7),3,5,8,10(33),11,13,17,19,21(32),26(30),27,34-tetradecaen-22-one is COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)N1CCc3ccc(cc3C1)-c1ccnc3ccc-2cc13.
What is the InChIKey of 13-methoxy-16,16-dioxo-16λ6-thia-5,12,15,23-tetrazaheptacyclo[21.5.3.26,9.110,14.117,21.02,7.026,30]pentatriaconta-1(29),2(7),3,5,8,10(33),11,13,17,19,21(32),26(30),27,34-tetradecaen-22-one?
The InChIKey is AZNXDDUMHYOLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N4O4S/c1-39-30-29-16-23(17-33-30)20-7-8-28-27(15-20)26(9-11-32-28)21-6-5-19-10-12-35(18-24(19)13-21)31(36)22-3-2-4-25(14-22)40(37,38)34-29/h2-9,11,13-17,34H,10,12,18H2,1H3.
What are the key properties of 13-methoxy-16,16-dioxo-16λ6-thia-5,12,15,23-tetrazaheptacyclo[21.5.3.26,9.110,14.117,21.02,7.026,30]pentatriaconta-1(29),2(7),3,5,8,10(33),11,13,17,19,21(32),26(30),27,34-tetradecaen-22-one?
13-methoxy-16,16-dioxo-16λ6-thia-5,12,15,23-tetrazaheptacyclo[21.5.3.26,9.110,14.117,21.02,7.026,30]pentatriaconta-1(29),2(7),3,5,8,10(33),11,13,17,19,21(32),26(30),27,34-tetradecaen-22-one has a molecular weight of 548.62 g/mol, XLogP of 5.29, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methoxy-16,16-dioxo-16λ6-thia-5,12,15,23-tetrazaheptacyclo[21.5.3.26,9.110,14.117,21.02,7.026,30]pentatriaconta-1(29),2(7),3,5,8,10(33),11,13,17,19,21(32),26(30),27,34-tetradecaen-22-one is sourced from PubChem (CID 71041623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).