(5S,6S)-17,25-dioxa-3,9,20,21,22-pentazahexacyclo[24.2.2.13,6.112,16.120,23.05,9]tritriaconta-1(28),12(32),13,15,21,23(31),26,29-octaen-10-one

C26H29N5O3 — CID 135089947

IUPAC(5S,6S)-17,25-dioxa-3,9,20,21,22-pentazahexacyclo[24.2.2.13,6.112,16.120,23.05,9]tritriaconta-1(28),12(32),13,15,21,23(31),26,29-octaen-10-one
SMILESO=C1Cc2cccc(c2)OCCn2cc(nn2)COc2ccc(cc2)CN2C[C@@H]3CCN1[C@@H]3C2
InChIInChI=1S/C26H29N5O3/c32-26-13-20-2-1-3-24(12-20)33-11-10-30-16-22(27-28-30)18-34-23-6-4-19(5-7-23)14-29-15-21-8-9-31(26)25(21)17-29/h1-7,12,16,21,25H,8-11,13-15,17-18H2/t21-,25+/m0/s1
InChIKeyUQFDZSLWHYOXPJ-SQJMNOBHSA-N
MW459.55 g/mol
LogP2.52
Rot. Bonds

About (5S,6S)-17,25-dioxa-3,9,20,21,22-pentazahexacyclo[24.2.2.13,6.112,16.120,23.05,9]tritriaconta-1(28),12(32),13,15,21,23(31),26,29-octaen-10-one

(5S,6S)-17,25-dioxa-3,9,20,21,22-pentazahexacyclo[24.2.2.13,6.112,16.120,23.05,9]tritriaconta-1(28),12(32),13,15,21,23(31),26,29-octaen-10-one (PubChem CID 135089947) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is (5S,6S)-17,25-dioxa-3,9,20,21,22-pentazahexacyclo[24.2.2.13,6.112,16.120,23.05,9]tritriaconta-1(28),12(32),13,15,21,23(31),26,29-octaen-10-one.

Molecular Properties

Compound Name(5S,6S)-17,25-dioxa-3,9,20,21,22-pentazahexacyclo[24.2.2.13,6.112,16.120,23.05,9]tritriaconta-1(28),12(32),13,15,21,23(31),26,29-octaen-10-one
PubChem CID135089947
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Name(5S,6S)-17,25-dioxa-3,9,20,21,22-pentazahexacyclo[24.2.2.13,6.112,16.120,23.05,9]tritriaconta-1(28),12(32),13,15,21,23(31),26,29-octaen-10-one
SMILESO=C1Cc2cccc(c2)OCCn2cc(nn2)COc2ccc(cc2)CN2C[C@@H]3CCN1[C@@H]3C2
InChIInChI=1S/C26H29N5O3/c32-26-13-20-2-1-3-24(12-20)33-11-10-30-16-22(27-28-30)18-34-23-6-4-19(5-7-23)14-29-15-21-8-9-31(26)25(21)17-29/h1-7,12,16,21,25H,8-11,13-15,17-18H2/t21-,25+/m0/s1
InChIKeyUQFDZSLWHYOXPJ-SQJMNOBHSA-N
XLogP2.52
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (5S,6S)-17,25-dioxa-3,9,20,21,22-pentazahexacyclo[24.2.2.13,6.112,16.120,23.05,9]tritriaconta-1(28),12(32),13,15,21,23(31),26,29-octaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,6S)-17,25-dioxa-3,9,20,21,22-pentazahexacyclo[24.2.2.13,6.112,16.120,23.05,9]tritriaconta-1(28),12(32),13,15,21,23(31),26,29-octaen-10-one?
The IUPAC name of (5S,6S)-17,25-dioxa-3,9,20,21,22-pentazahexacyclo[24.2.2.13,6.112,16.120,23.05,9]tritriaconta-1(28),12(32),13,15,21,23(31),26,29-octaen-10-one (CID 135089947) is (5S,6S)-17,25-dioxa-3,9,20,21,22-pentazahexacyclo[24.2.2.13,6.112,16.120,23.05,9]tritriaconta-1(28),12(32),13,15,21,23(31),26,29-octaen-10-one.
What is the SMILES notation for (5S,6S)-17,25-dioxa-3,9,20,21,22-pentazahexacyclo[24.2.2.13,6.112,16.120,23.05,9]tritriaconta-1(28),12(32),13,15,21,23(31),26,29-octaen-10-one?
The canonical SMILES for (5S,6S)-17,25-dioxa-3,9,20,21,22-pentazahexacyclo[24.2.2.13,6.112,16.120,23.05,9]tritriaconta-1(28),12(32),13,15,21,23(31),26,29-octaen-10-one is O=C1Cc2cccc(c2)OCCn2cc(nn2)COc2ccc(cc2)CN2C[C@@H]3CCN1[C@@H]3C2.
What is the InChIKey of (5S,6S)-17,25-dioxa-3,9,20,21,22-pentazahexacyclo[24.2.2.13,6.112,16.120,23.05,9]tritriaconta-1(28),12(32),13,15,21,23(31),26,29-octaen-10-one?
The InChIKey is UQFDZSLWHYOXPJ-SQJMNOBHSA-N. The full InChI is InChI=1S/C26H29N5O3/c32-26-13-20-2-1-3-24(12-20)33-11-10-30-16-22(27-28-30)18-34-23-6-4-19(5-7-23)14-29-15-21-8-9-31(26)25(21)17-29/h1-7,12,16,21,25H,8-11,13-15,17-18H2/t21-,25+/m0/s1.
What are the key properties of (5S,6S)-17,25-dioxa-3,9,20,21,22-pentazahexacyclo[24.2.2.13,6.112,16.120,23.05,9]tritriaconta-1(28),12(32),13,15,21,23(31),26,29-octaen-10-one?
(5S,6S)-17,25-dioxa-3,9,20,21,22-pentazahexacyclo[24.2.2.13,6.112,16.120,23.05,9]tritriaconta-1(28),12(32),13,15,21,23(31),26,29-octaen-10-one has a molecular weight of 459.55 g/mol, XLogP of 2.52, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-17,25-dioxa-3,9,20,21,22-pentazahexacyclo[24.2.2.13,6.112,16.120,23.05,9]tritriaconta-1(28),12(32),13,15,21,23(31),26,29-octaen-10-one is sourced from PubChem (CID 135089947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).