(3S,6S)-6-(6-oxooctyl)-21-oxa-5,8,18,25,32-pentazahexacyclo[23.2.2.17,10.111,15.114,18.01,3]dotriaconta-7,9,11(31),12,14,16-hexaene-4,30-dione

C34H45N5O4 — CID 155140273

IUPAC(3S,6S)-6-(6-oxooctyl)-21-oxa-5,8,18,25,32-pentazahexacyclo[23.2.2.17,10.111,15.114,18.01,3]dotriaconta-7,9,11(31),12,14,16-hexaene-4,30-dione
SMILESCCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(CCCOCCn2ccc4cc(ccc4c2=O)-c2cnc1[nH]2)CC3
InChIInChI=1S/C34H45N5O4/c1-2-26(40)7-4-3-5-8-29-31-35-23-30(36-31)25-9-10-27-24(21-25)11-15-39(33(27)42)18-20-43-19-6-14-38-16-12-34(13-17-38)22-28(34)32(41)37-29/h9-11,15,21,23,28-29H,2-8,12-14,16-20,22H2,1H3,(H,35,36)(H,37,41)/t28-,29+/m1/s1
InChIKeyBMXJAODDXNZAPY-WDYNHAJCSA-N
MW587.77 g/mol
LogP5.00
Rot. Bonds7

About (3S,6S)-6-(6-oxooctyl)-21-oxa-5,8,18,25,32-pentazahexacyclo[23.2.2.17,10.111,15.114,18.01,3]dotriaconta-7,9,11(31),12,14,16-hexaene-4,30-dione

(3S,6S)-6-(6-oxooctyl)-21-oxa-5,8,18,25,32-pentazahexacyclo[23.2.2.17,10.111,15.114,18.01,3]dotriaconta-7,9,11(31),12,14,16-hexaene-4,30-dione (PubChem CID 155140273) has the molecular formula C34H45N5O4 and a molecular weight of 587.77 g/mol. Its IUPAC name is (3S,6S)-6-(6-oxooctyl)-21-oxa-5,8,18,25,32-pentazahexacyclo[23.2.2.17,10.111,15.114,18.01,3]dotriaconta-7,9,11(31),12,14,16-hexaene-4,30-dione.

Molecular Properties

Compound Name(3S,6S)-6-(6-oxooctyl)-21-oxa-5,8,18,25,32-pentazahexacyclo[23.2.2.17,10.111,15.114,18.01,3]dotriaconta-7,9,11(31),12,14,16-hexaene-4,30-dione
PubChem CID155140273
Molecular FormulaC34H45N5O4
Molecular Weight587.77 g/mol
Exact Mass587.35
IUPAC Name(3S,6S)-6-(6-oxooctyl)-21-oxa-5,8,18,25,32-pentazahexacyclo[23.2.2.17,10.111,15.114,18.01,3]dotriaconta-7,9,11(31),12,14,16-hexaene-4,30-dione
SMILESCCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(CCCOCCn2ccc4cc(ccc4c2=O)-c2cnc1[nH]2)CC3
InChIInChI=1S/C34H45N5O4/c1-2-26(40)7-4-3-5-8-29-31-35-23-30(36-31)25-9-10-27-24(21-25)11-15-39(33(27)42)18-20-43-19-6-14-38-16-12-34(13-17-38)22-28(34)32(41)37-29/h9-11,15,21,23,28-29H,2-8,12-14,16-20,22H2,1H3,(H,35,36)(H,37,41)/t28-,29+/m1/s1
InChIKeyBMXJAODDXNZAPY-WDYNHAJCSA-N
XLogP5.00
TPSA109.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.77
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S,6S)-6-(6-oxooctyl)-21-oxa-5,8,18,25,32-pentazahexacyclo[23.2.2.17,10.111,15.114,18.01,3]dotriaconta-7,9,11(31),12,14,16-hexaene-4,30-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-(6-oxooctyl)-21-oxa-5,8,18,25,32-pentazahexacyclo[23.2.2.17,10.111,15.114,18.01,3]dotriaconta-7,9,11(31),12,14,16-hexaene-4,30-dione?
The IUPAC name of (3S,6S)-6-(6-oxooctyl)-21-oxa-5,8,18,25,32-pentazahexacyclo[23.2.2.17,10.111,15.114,18.01,3]dotriaconta-7,9,11(31),12,14,16-hexaene-4,30-dione (CID 155140273) is (3S,6S)-6-(6-oxooctyl)-21-oxa-5,8,18,25,32-pentazahexacyclo[23.2.2.17,10.111,15.114,18.01,3]dotriaconta-7,9,11(31),12,14,16-hexaene-4,30-dione.
What is the SMILES notation for (3S,6S)-6-(6-oxooctyl)-21-oxa-5,8,18,25,32-pentazahexacyclo[23.2.2.17,10.111,15.114,18.01,3]dotriaconta-7,9,11(31),12,14,16-hexaene-4,30-dione?
The canonical SMILES for (3S,6S)-6-(6-oxooctyl)-21-oxa-5,8,18,25,32-pentazahexacyclo[23.2.2.17,10.111,15.114,18.01,3]dotriaconta-7,9,11(31),12,14,16-hexaene-4,30-dione is CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(CCCOCCn2ccc4cc(ccc4c2=O)-c2cnc1[nH]2)CC3.
What is the InChIKey of (3S,6S)-6-(6-oxooctyl)-21-oxa-5,8,18,25,32-pentazahexacyclo[23.2.2.17,10.111,15.114,18.01,3]dotriaconta-7,9,11(31),12,14,16-hexaene-4,30-dione?
The InChIKey is BMXJAODDXNZAPY-WDYNHAJCSA-N. The full InChI is InChI=1S/C34H45N5O4/c1-2-26(40)7-4-3-5-8-29-31-35-23-30(36-31)25-9-10-27-24(21-25)11-15-39(33(27)42)18-20-43-19-6-14-38-16-12-34(13-17-38)22-28(34)32(41)37-29/h9-11,15,21,23,28-29H,2-8,12-14,16-20,22H2,1H3,(H,35,36)(H,37,41)/t28-,29+/m1/s1.
What are the key properties of (3S,6S)-6-(6-oxooctyl)-21-oxa-5,8,18,25,32-pentazahexacyclo[23.2.2.17,10.111,15.114,18.01,3]dotriaconta-7,9,11(31),12,14,16-hexaene-4,30-dione?
(3S,6S)-6-(6-oxooctyl)-21-oxa-5,8,18,25,32-pentazahexacyclo[23.2.2.17,10.111,15.114,18.01,3]dotriaconta-7,9,11(31),12,14,16-hexaene-4,30-dione has a molecular weight of 587.77 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-6-(6-oxooctyl)-21-oxa-5,8,18,25,32-pentazahexacyclo[23.2.2.17,10.111,15.114,18.01,3]dotriaconta-7,9,11(31),12,14,16-hexaene-4,30-dione is sourced from PubChem (CID 155140273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).