17-methoxy-14,14-dioxo-14λ6-thia-2,7,15,18,25,27-hexazahexacyclo[19.6.2.22,5.19,13.116,20.024,28]tritriaconta-1(27),9(31),10,12,16,18,20(30),21(29),22,24(28),25-undecaen-8-one

C27H26N6O4S — CID 71042084

IUPAC17-methoxy-14,14-dioxo-14λ6-thia-2,7,15,18,25,27-hexazahexacyclo[19.6.2.22,5.19,13.116,20.024,28]tritriaconta-1(27),9(31),10,12,16,18,20(30),21(29),22,24(28),25-undecaen-8-one
SMILESCOc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCC1CCN(CC1)c1ncnc3ccc-2cc13
InChIInChI=1S/C27H26N6O4S/c1-37-27-24-13-20(15-29-27)18-5-6-23-22(12-18)25(31-16-30-23)33-9-7-17(8-10-33)14-28-26(34)19-3-2-4-21(11-19)38(35,36)32-24/h2-6,11-13,15-17,32H,7-10,14H2,1H3,(H,28,34)
InChIKeyBEXKSZVHHBDOBF-UHFFFAOYSA-N
MW530.61 g/mol
LogP3.46
Rot. Bonds1

About 17-methoxy-14,14-dioxo-14λ6-thia-2,7,15,18,25,27-hexazahexacyclo[19.6.2.22,5.19,13.116,20.024,28]tritriaconta-1(27),9(31),10,12,16,18,20(30),21(29),22,24(28),25-undecaen-8-one

17-methoxy-14,14-dioxo-14λ6-thia-2,7,15,18,25,27-hexazahexacyclo[19.6.2.22,5.19,13.116,20.024,28]tritriaconta-1(27),9(31),10,12,16,18,20(30),21(29),22,24(28),25-undecaen-8-one (PubChem CID 71042084) has the molecular formula C27H26N6O4S and a molecular weight of 530.61 g/mol. Its IUPAC name is 17-methoxy-14,14-dioxo-14λ6-thia-2,7,15,18,25,27-hexazahexacyclo[19.6.2.22,5.19,13.116,20.024,28]tritriaconta-1(27),9(31),10,12,16,18,20(30),21(29),22,24(28),25-undecaen-8-one.

Molecular Properties

Compound Name17-methoxy-14,14-dioxo-14λ6-thia-2,7,15,18,25,27-hexazahexacyclo[19.6.2.22,5.19,13.116,20.024,28]tritriaconta-1(27),9(31),10,12,16,18,20(30),21(29),22,24(28),25-undecaen-8-one
PubChem CID71042084
Molecular FormulaC27H26N6O4S
Molecular Weight530.61 g/mol
Exact Mass530.17
IUPAC Name17-methoxy-14,14-dioxo-14λ6-thia-2,7,15,18,25,27-hexazahexacyclo[19.6.2.22,5.19,13.116,20.024,28]tritriaconta-1(27),9(31),10,12,16,18,20(30),21(29),22,24(28),25-undecaen-8-one
SMILESCOc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCC1CCN(CC1)c1ncnc3ccc-2cc13
InChIInChI=1S/C27H26N6O4S/c1-37-27-24-13-20(15-29-27)18-5-6-23-22(12-18)25(31-16-30-23)33-9-7-17(8-10-33)14-28-26(34)19-3-2-4-21(11-19)38(35,36)32-24/h2-6,11-13,15-17,32H,7-10,14H2,1H3,(H,28,34)
InChIKeyBEXKSZVHHBDOBF-UHFFFAOYSA-N
XLogP3.46
TPSA126.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.61
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 17-methoxy-14,14-dioxo-14λ6-thia-2,7,15,18,25,27-hexazahexacyclo[19.6.2.22,5.19,13.116,20.024,28]tritriaconta-1(27),9(31),10,12,16,18,20(30),21(29),22,24(28),25-undecaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-methoxy-14,14-dioxo-14λ6-thia-2,7,15,18,25,27-hexazahexacyclo[19.6.2.22,5.19,13.116,20.024,28]tritriaconta-1(27),9(31),10,12,16,18,20(30),21(29),22,24(28),25-undecaen-8-one?
The IUPAC name of 17-methoxy-14,14-dioxo-14λ6-thia-2,7,15,18,25,27-hexazahexacyclo[19.6.2.22,5.19,13.116,20.024,28]tritriaconta-1(27),9(31),10,12,16,18,20(30),21(29),22,24(28),25-undecaen-8-one (CID 71042084) is 17-methoxy-14,14-dioxo-14λ6-thia-2,7,15,18,25,27-hexazahexacyclo[19.6.2.22,5.19,13.116,20.024,28]tritriaconta-1(27),9(31),10,12,16,18,20(30),21(29),22,24(28),25-undecaen-8-one.
What is the SMILES notation for 17-methoxy-14,14-dioxo-14λ6-thia-2,7,15,18,25,27-hexazahexacyclo[19.6.2.22,5.19,13.116,20.024,28]tritriaconta-1(27),9(31),10,12,16,18,20(30),21(29),22,24(28),25-undecaen-8-one?
The canonical SMILES for 17-methoxy-14,14-dioxo-14λ6-thia-2,7,15,18,25,27-hexazahexacyclo[19.6.2.22,5.19,13.116,20.024,28]tritriaconta-1(27),9(31),10,12,16,18,20(30),21(29),22,24(28),25-undecaen-8-one is COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCC1CCN(CC1)c1ncnc3ccc-2cc13.
What is the InChIKey of 17-methoxy-14,14-dioxo-14λ6-thia-2,7,15,18,25,27-hexazahexacyclo[19.6.2.22,5.19,13.116,20.024,28]tritriaconta-1(27),9(31),10,12,16,18,20(30),21(29),22,24(28),25-undecaen-8-one?
The InChIKey is BEXKSZVHHBDOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O4S/c1-37-27-24-13-20(15-29-27)18-5-6-23-22(12-18)25(31-16-30-23)33-9-7-17(8-10-33)14-28-26(34)19-3-2-4-21(11-19)38(35,36)32-24/h2-6,11-13,15-17,32H,7-10,14H2,1H3,(H,28,34).
What are the key properties of 17-methoxy-14,14-dioxo-14λ6-thia-2,7,15,18,25,27-hexazahexacyclo[19.6.2.22,5.19,13.116,20.024,28]tritriaconta-1(27),9(31),10,12,16,18,20(30),21(29),22,24(28),25-undecaen-8-one?
17-methoxy-14,14-dioxo-14λ6-thia-2,7,15,18,25,27-hexazahexacyclo[19.6.2.22,5.19,13.116,20.024,28]tritriaconta-1(27),9(31),10,12,16,18,20(30),21(29),22,24(28),25-undecaen-8-one has a molecular weight of 530.61 g/mol, XLogP of 3.46, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 17-methoxy-14,14-dioxo-14λ6-thia-2,7,15,18,25,27-hexazahexacyclo[19.6.2.22,5.19,13.116,20.024,28]tritriaconta-1(27),9(31),10,12,16,18,20(30),21(29),22,24(28),25-undecaen-8-one is sourced from PubChem (CID 71042084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).