17-methoxy-14,14-dioxo-14λ6-thia-2,7,15,18,25-pentazahexacyclo[19.6.2.22,5.19,13.116,20.024,28]tritriaconta-1(28),9(31),10,12,16,18,20(30),21(29),22,24,26-undecaen-8-one

C28H27N5O4S — CID 78426693

IUPAC17-methoxy-14,14-dioxo-14λ6-thia-2,7,15,18,25-pentazahexacyclo[19.6.2.22,5.19,13.116,20.024,28]tritriaconta-1(28),9(31),10,12,16,18,20(30),21(29),22,24,26-undecaen-8-one
SMILESCOc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCC1CCN(CC1)c1ccnc3ccc-2cc13
InChIInChI=1S/C28H27N5O4S/c1-37-28-25-15-21(17-31-28)19-5-6-24-23(14-19)26(7-10-29-24)33-11-8-18(9-12-33)16-30-27(34)20-3-2-4-22(13-20)38(35,36)32-25/h2-7,10,13-15,17-18,32H,8-9,11-12,16H2,1H3,(H,30,34)
InChIKeySVVPWFQAOJGFRQ-UHFFFAOYSA-N
MW529.62 g/mol
LogP4.07
Rot. Bonds1

About 17-methoxy-14,14-dioxo-14λ6-thia-2,7,15,18,25-pentazahexacyclo[19.6.2.22,5.19,13.116,20.024,28]tritriaconta-1(28),9(31),10,12,16,18,20(30),21(29),22,24,26-undecaen-8-one

17-methoxy-14,14-dioxo-14λ6-thia-2,7,15,18,25-pentazahexacyclo[19.6.2.22,5.19,13.116,20.024,28]tritriaconta-1(28),9(31),10,12,16,18,20(30),21(29),22,24,26-undecaen-8-one (PubChem CID 78426693) has the molecular formula C28H27N5O4S and a molecular weight of 529.62 g/mol. Its IUPAC name is 17-methoxy-14,14-dioxo-14λ6-thia-2,7,15,18,25-pentazahexacyclo[19.6.2.22,5.19,13.116,20.024,28]tritriaconta-1(28),9(31),10,12,16,18,20(30),21(29),22,24,26-undecaen-8-one.

Molecular Properties

Compound Name17-methoxy-14,14-dioxo-14λ6-thia-2,7,15,18,25-pentazahexacyclo[19.6.2.22,5.19,13.116,20.024,28]tritriaconta-1(28),9(31),10,12,16,18,20(30),21(29),22,24,26-undecaen-8-one
PubChem CID78426693
Molecular FormulaC28H27N5O4S
Molecular Weight529.62 g/mol
Exact Mass529.18
IUPAC Name17-methoxy-14,14-dioxo-14λ6-thia-2,7,15,18,25-pentazahexacyclo[19.6.2.22,5.19,13.116,20.024,28]tritriaconta-1(28),9(31),10,12,16,18,20(30),21(29),22,24,26-undecaen-8-one
SMILESCOc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCC1CCN(CC1)c1ccnc3ccc-2cc13
InChIInChI=1S/C28H27N5O4S/c1-37-28-25-15-21(17-31-28)19-5-6-24-23(14-19)26(7-10-29-24)33-11-8-18(9-12-33)16-30-27(34)20-3-2-4-22(13-20)38(35,36)32-25/h2-7,10,13-15,17-18,32H,8-9,11-12,16H2,1H3,(H,30,34)
InChIKeySVVPWFQAOJGFRQ-UHFFFAOYSA-N
XLogP4.07
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.62
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 17-methoxy-14,14-dioxo-14λ6-thia-2,7,15,18,25-pentazahexacyclo[19.6.2.22,5.19,13.116,20.024,28]tritriaconta-1(28),9(31),10,12,16,18,20(30),21(29),22,24,26-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-pentazahexacyclo[19.6.2.22,5.19,13.116,20.024,28]tritriaconta-1(28),9(31),10,12,16,18,20(30),21(29),22,24,26-undecaen-8-one?
The IUPAC name of 17-methoxy-14,14-dioxo-14λ6-thia-2,7,15,18,25-pentazahexacyclo[19.6.2.22,5.19,13.116,20.024,28]tritriaconta-1(28),9(31),10,12,16,18,20(30),21(29),22,24,26-undecaen-8-one (CID 78426693) is 17-methoxy-14,14-dioxo-14λ6-thia-2,7,15,18,25-pentazahexacyclo[19.6.2.22,5.19,13.116,20.024,28]tritriaconta-1(28),9(31),10,12,16,18,20(30),21(29),22,24,26-undecaen-8-one.
What is the SMILES notation for 17-methoxy-14,14-dioxo-14λ6-thia-2,7,15,18,25-pentazahexacyclo[19.6.2.22,5.19,13.116,20.024,28]tritriaconta-1(28),9(31),10,12,16,18,20(30),21(29),22,24,26-undecaen-8-one?
The canonical SMILES for 17-methoxy-14,14-dioxo-14λ6-thia-2,7,15,18,25-pentazahexacyclo[19.6.2.22,5.19,13.116,20.024,28]tritriaconta-1(28),9(31),10,12,16,18,20(30),21(29),22,24,26-undecaen-8-one is COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCC1CCN(CC1)c1ccnc3ccc-2cc13.
What is the InChIKey of 17-methoxy-14,14-dioxo-14λ6-thia-2,7,15,18,25-pentazahexacyclo[19.6.2.22,5.19,13.116,20.024,28]tritriaconta-1(28),9(31),10,12,16,18,20(30),21(29),22,24,26-undecaen-8-one?
The InChIKey is SVVPWFQAOJGFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O4S/c1-37-28-25-15-21(17-31-28)19-5-6-24-23(14-19)26(7-10-29-24)33-11-8-18(9-12-33)16-30-27(34)20-3-2-4-22(13-20)38(35,36)32-25/h2-7,10,13-15,17-18,32H,8-9,11-12,16H2,1H3,(H,30,34).
What are the key properties of 17-methoxy-14,14-dioxo-14λ6-thia-2,7,15,18,25-pentazahexacyclo[19.6.2.22,5.19,13.116,20.024,28]tritriaconta-1(28),9(31),10,12,16,18,20(30),21(29),22,24,26-undecaen-8-one?
17-methoxy-14,14-dioxo-14λ6-thia-2,7,15,18,25-pentazahexacyclo[19.6.2.22,5.19,13.116,20.024,28]tritriaconta-1(28),9(31),10,12,16,18,20(30),21(29),22,24,26-undecaen-8-one has a molecular weight of 529.62 g/mol, XLogP of 4.07, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 17-methoxy-14,14-dioxo-14λ6-thia-2,7,15,18,25-pentazahexacyclo[19.6.2.22,5.19,13.116,20.024,28]tritriaconta-1(28),9(31),10,12,16,18,20(30),21(29),22,24,26-undecaen-8-one is sourced from PubChem (CID 78426693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).