(3S,6S,22E)-6-(6-oxooctyl)-5,8,20,25,31-pentazaheptacyclo[23.2.2.17,10.111,15.01,3.014,19.016,20]hentriaconta-7,9,11(30),12,14,22-hexaen-4-one

C34H45N5O2 — CID 164614567

IUPAC(3S,6S,22E)-6-(6-oxooctyl)-5,8,20,25,31-pentazaheptacyclo[23.2.2.17,10.111,15.01,3.014,19.016,20]hentriaconta-7,9,11(30),12,14,22-hexaen-4-one
SMILESCCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(C/C=C/CN2C4CCC2c2cc(ccc24)-c2cnc1[nH]2)CC3
InChIInChI=1S/C34H45N5O2/c1-2-24(40)8-4-3-5-9-28-32-35-22-29(36-32)23-10-11-25-26(20-23)31-13-12-30(25)39(31)17-7-6-16-38-18-14-34(15-19-38)21-27(34)33(41)37-28/h6-7,10-11,20,22,27-28,30-31H,2-5,8-9,12-19,21H2,1H3,(H,35,36)(H,37,41)/b7-6+/t27-,28+,30?,31?/m1/s1
InChIKeyWBDNRODMXIVRIW-ANAIMFLESA-N
MW555.77 g/mol
LogP6.03
Rot. Bonds7

About (3S,6S,22E)-6-(6-oxooctyl)-5,8,20,25,31-pentazaheptacyclo[23.2.2.17,10.111,15.01,3.014,19.016,20]hentriaconta-7,9,11(30),12,14,22-hexaen-4-one

(3S,6S,22E)-6-(6-oxooctyl)-5,8,20,25,31-pentazaheptacyclo[23.2.2.17,10.111,15.01,3.014,19.016,20]hentriaconta-7,9,11(30),12,14,22-hexaen-4-one (PubChem CID 164614567) has the molecular formula C34H45N5O2 and a molecular weight of 555.77 g/mol. Its IUPAC name is (3S,6S,22E)-6-(6-oxooctyl)-5,8,20,25,31-pentazaheptacyclo[23.2.2.17,10.111,15.01,3.014,19.016,20]hentriaconta-7,9,11(30),12,14,22-hexaen-4-one.

Molecular Properties

Compound Name(3S,6S,22E)-6-(6-oxooctyl)-5,8,20,25,31-pentazaheptacyclo[23.2.2.17,10.111,15.01,3.014,19.016,20]hentriaconta-7,9,11(30),12,14,22-hexaen-4-one
PubChem CID164614567
Molecular FormulaC34H45N5O2
Molecular Weight555.77 g/mol
Exact Mass555.36
IUPAC Name(3S,6S,22E)-6-(6-oxooctyl)-5,8,20,25,31-pentazaheptacyclo[23.2.2.17,10.111,15.01,3.014,19.016,20]hentriaconta-7,9,11(30),12,14,22-hexaen-4-one
SMILESCCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(C/C=C/CN2C4CCC2c2cc(ccc24)-c2cnc1[nH]2)CC3
InChIInChI=1S/C34H45N5O2/c1-2-24(40)8-4-3-5-9-28-32-35-22-29(36-32)23-10-11-25-26(20-23)31-13-12-30(25)39(31)17-7-6-16-38-18-14-34(15-19-38)21-27(34)33(41)37-28/h6-7,10-11,20,22,27-28,30-31H,2-5,8-9,12-19,21H2,1H3,(H,35,36)(H,37,41)/b7-6+/t27-,28+,30?,31?/m1/s1
InChIKeyWBDNRODMXIVRIW-ANAIMFLESA-N
XLogP6.03
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.77
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,6S,22E)-6-(6-oxooctyl)-5,8,20,25,31-pentazaheptacyclo[23.2.2.17,10.111,15.01,3.014,19.016,20]hentriaconta-7,9,11(30),12,14,22-hexaen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,22E)-6-(6-oxooctyl)-5,8,20,25,31-pentazaheptacyclo[23.2.2.17,10.111,15.01,3.014,19.016,20]hentriaconta-7,9,11(30),12,14,22-hexaen-4-one?
The IUPAC name of (3S,6S,22E)-6-(6-oxooctyl)-5,8,20,25,31-pentazaheptacyclo[23.2.2.17,10.111,15.01,3.014,19.016,20]hentriaconta-7,9,11(30),12,14,22-hexaen-4-one (CID 164614567) is (3S,6S,22E)-6-(6-oxooctyl)-5,8,20,25,31-pentazaheptacyclo[23.2.2.17,10.111,15.01,3.014,19.016,20]hentriaconta-7,9,11(30),12,14,22-hexaen-4-one.
What is the SMILES notation for (3S,6S,22E)-6-(6-oxooctyl)-5,8,20,25,31-pentazaheptacyclo[23.2.2.17,10.111,15.01,3.014,19.016,20]hentriaconta-7,9,11(30),12,14,22-hexaen-4-one?
The canonical SMILES for (3S,6S,22E)-6-(6-oxooctyl)-5,8,20,25,31-pentazaheptacyclo[23.2.2.17,10.111,15.01,3.014,19.016,20]hentriaconta-7,9,11(30),12,14,22-hexaen-4-one is CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(C/C=C/CN2C4CCC2c2cc(ccc24)-c2cnc1[nH]2)CC3.
What is the InChIKey of (3S,6S,22E)-6-(6-oxooctyl)-5,8,20,25,31-pentazaheptacyclo[23.2.2.17,10.111,15.01,3.014,19.016,20]hentriaconta-7,9,11(30),12,14,22-hexaen-4-one?
The InChIKey is WBDNRODMXIVRIW-ANAIMFLESA-N. The full InChI is InChI=1S/C34H45N5O2/c1-2-24(40)8-4-3-5-9-28-32-35-22-29(36-32)23-10-11-25-26(20-23)31-13-12-30(25)39(31)17-7-6-16-38-18-14-34(15-19-38)21-27(34)33(41)37-28/h6-7,10-11,20,22,27-28,30-31H,2-5,8-9,12-19,21H2,1H3,(H,35,36)(H,37,41)/b7-6+/t27-,28+,30?,31?/m1/s1.
What are the key properties of (3S,6S,22E)-6-(6-oxooctyl)-5,8,20,25,31-pentazaheptacyclo[23.2.2.17,10.111,15.01,3.014,19.016,20]hentriaconta-7,9,11(30),12,14,22-hexaen-4-one?
(3S,6S,22E)-6-(6-oxooctyl)-5,8,20,25,31-pentazaheptacyclo[23.2.2.17,10.111,15.01,3.014,19.016,20]hentriaconta-7,9,11(30),12,14,22-hexaen-4-one has a molecular weight of 555.77 g/mol, XLogP of 6.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,22E)-6-(6-oxooctyl)-5,8,20,25,31-pentazaheptacyclo[23.2.2.17,10.111,15.01,3.014,19.016,20]hentriaconta-7,9,11(30),12,14,22-hexaen-4-one is sourced from PubChem (CID 164614567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).