(3S,6S)-6-(6-oxooctyl)-19,32-dioxa-5,8,25,30-tetrazahexacyclo[23.2.2.17,10.111,15.114,18.01,3]dotriaconta-7,9,11(31),12,14,16,18(30)-heptaen-4-one

C34H44N4O4 — CID 164612569

IUPAC(3S,6S)-6-(6-oxooctyl)-19,32-dioxa-5,8,25,30-tetrazahexacyclo[23.2.2.17,10.111,15.114,18.01,3]dotriaconta-7,9,11(31),12,14,16,18(30)-heptaen-4-one
SMILESCCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(CCCCCOc2ccc4cc(ccc4n2)-c2cnc1o2)CC3
InChIInChI=1S/C34H44N4O4/c1-2-26(39)9-5-3-6-10-29-33-35-23-30(42-33)25-11-13-28-24(21-25)12-14-31(36-28)41-20-8-4-7-17-38-18-15-34(16-19-38)22-27(34)32(40)37-29/h11-14,21,23,27,29H,2-10,15-20,22H2,1H3,(H,37,40)/t27-,29+/m1/s1
InChIKeyAMFFNKHZQUTRNE-PXJZQJOASA-N
MW572.75 g/mol
LogP6.64
Rot. Bonds7

About (3S,6S)-6-(6-oxooctyl)-19,32-dioxa-5,8,25,30-tetrazahexacyclo[23.2.2.17,10.111,15.114,18.01,3]dotriaconta-7,9,11(31),12,14,16,18(30)-heptaen-4-one

(3S,6S)-6-(6-oxooctyl)-19,32-dioxa-5,8,25,30-tetrazahexacyclo[23.2.2.17,10.111,15.114,18.01,3]dotriaconta-7,9,11(31),12,14,16,18(30)-heptaen-4-one (PubChem CID 164612569) has the molecular formula C34H44N4O4 and a molecular weight of 572.75 g/mol. Its IUPAC name is (3S,6S)-6-(6-oxooctyl)-19,32-dioxa-5,8,25,30-tetrazahexacyclo[23.2.2.17,10.111,15.114,18.01,3]dotriaconta-7,9,11(31),12,14,16,18(30)-heptaen-4-one.

Molecular Properties

Compound Name(3S,6S)-6-(6-oxooctyl)-19,32-dioxa-5,8,25,30-tetrazahexacyclo[23.2.2.17,10.111,15.114,18.01,3]dotriaconta-7,9,11(31),12,14,16,18(30)-heptaen-4-one
PubChem CID164612569
Molecular FormulaC34H44N4O4
Molecular Weight572.75 g/mol
Exact Mass572.34
IUPAC Name(3S,6S)-6-(6-oxooctyl)-19,32-dioxa-5,8,25,30-tetrazahexacyclo[23.2.2.17,10.111,15.114,18.01,3]dotriaconta-7,9,11(31),12,14,16,18(30)-heptaen-4-one
SMILESCCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(CCCCCOc2ccc4cc(ccc4n2)-c2cnc1o2)CC3
InChIInChI=1S/C34H44N4O4/c1-2-26(39)9-5-3-6-10-29-33-35-23-30(42-33)25-11-13-28-24(21-25)12-14-31(36-28)41-20-8-4-7-17-38-18-15-34(16-19-38)22-27(34)32(40)37-29/h11-14,21,23,27,29H,2-10,15-20,22H2,1H3,(H,37,40)/t27-,29+/m1/s1
InChIKeyAMFFNKHZQUTRNE-PXJZQJOASA-N
XLogP6.64
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.75
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3S,6S)-6-(6-oxooctyl)-19,32-dioxa-5,8,25,30-tetrazahexacyclo[23.2.2.17,10.111,15.114,18.01,3]dotriaconta-7,9,11(31),12,14,16,18(30)-heptaen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-(6-oxooctyl)-19,32-dioxa-5,8,25,30-tetrazahexacyclo[23.2.2.17,10.111,15.114,18.01,3]dotriaconta-7,9,11(31),12,14,16,18(30)-heptaen-4-one?
The IUPAC name of (3S,6S)-6-(6-oxooctyl)-19,32-dioxa-5,8,25,30-tetrazahexacyclo[23.2.2.17,10.111,15.114,18.01,3]dotriaconta-7,9,11(31),12,14,16,18(30)-heptaen-4-one (CID 164612569) is (3S,6S)-6-(6-oxooctyl)-19,32-dioxa-5,8,25,30-tetrazahexacyclo[23.2.2.17,10.111,15.114,18.01,3]dotriaconta-7,9,11(31),12,14,16,18(30)-heptaen-4-one.
What is the SMILES notation for (3S,6S)-6-(6-oxooctyl)-19,32-dioxa-5,8,25,30-tetrazahexacyclo[23.2.2.17,10.111,15.114,18.01,3]dotriaconta-7,9,11(31),12,14,16,18(30)-heptaen-4-one?
The canonical SMILES for (3S,6S)-6-(6-oxooctyl)-19,32-dioxa-5,8,25,30-tetrazahexacyclo[23.2.2.17,10.111,15.114,18.01,3]dotriaconta-7,9,11(31),12,14,16,18(30)-heptaen-4-one is CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(CCCCCOc2ccc4cc(ccc4n2)-c2cnc1o2)CC3.
What is the InChIKey of (3S,6S)-6-(6-oxooctyl)-19,32-dioxa-5,8,25,30-tetrazahexacyclo[23.2.2.17,10.111,15.114,18.01,3]dotriaconta-7,9,11(31),12,14,16,18(30)-heptaen-4-one?
The InChIKey is AMFFNKHZQUTRNE-PXJZQJOASA-N. The full InChI is InChI=1S/C34H44N4O4/c1-2-26(39)9-5-3-6-10-29-33-35-23-30(42-33)25-11-13-28-24(21-25)12-14-31(36-28)41-20-8-4-7-17-38-18-15-34(16-19-38)22-27(34)32(40)37-29/h11-14,21,23,27,29H,2-10,15-20,22H2,1H3,(H,37,40)/t27-,29+/m1/s1.
What are the key properties of (3S,6S)-6-(6-oxooctyl)-19,32-dioxa-5,8,25,30-tetrazahexacyclo[23.2.2.17,10.111,15.114,18.01,3]dotriaconta-7,9,11(31),12,14,16,18(30)-heptaen-4-one?
(3S,6S)-6-(6-oxooctyl)-19,32-dioxa-5,8,25,30-tetrazahexacyclo[23.2.2.17,10.111,15.114,18.01,3]dotriaconta-7,9,11(31),12,14,16,18(30)-heptaen-4-one has a molecular weight of 572.75 g/mol, XLogP of 6.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-6-(6-oxooctyl)-19,32-dioxa-5,8,25,30-tetrazahexacyclo[23.2.2.17,10.111,15.114,18.01,3]dotriaconta-7,9,11(31),12,14,16,18(30)-heptaen-4-one is sourced from PubChem (CID 164612569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).