(3S,6S)-6-(6-oxooctyl)-31-oxa-5,8,19,25-tetrazahexacyclo[23.2.2.17,10.111,15.01,3.014,19]hentriaconta-7,9,11(30),12,14,16-hexaene-4,18-dione

C34H44N4O4 — CID 155140214

IUPAC(3S,6S)-6-(6-oxooctyl)-31-oxa-5,8,19,25-tetrazahexacyclo[23.2.2.17,10.111,15.01,3.014,19]hentriaconta-7,9,11(30),12,14,16-hexaene-4,18-dione
SMILESCCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(CCCCCn2c(=O)ccc4cc(ccc42)-c2cnc1o2)CC3
InChIInChI=1S/C34H44N4O4/c1-2-26(39)9-5-3-6-10-28-33-35-23-30(42-33)25-11-13-29-24(21-25)12-14-31(40)38(29)18-8-4-7-17-37-19-15-34(16-20-37)22-27(34)32(41)36-28/h11-14,21,23,27-28H,2-10,15-20,22H2,1H3,(H,36,41)/t27-,28+/m1/s1
InChIKeyONEHGRSVCWEICS-IZLXSDGUSA-N
MW572.75 g/mol
LogP6.03
Rot. Bonds7

About (3S,6S)-6-(6-oxooctyl)-31-oxa-5,8,19,25-tetrazahexacyclo[23.2.2.17,10.111,15.01,3.014,19]hentriaconta-7,9,11(30),12,14,16-hexaene-4,18-dione

(3S,6S)-6-(6-oxooctyl)-31-oxa-5,8,19,25-tetrazahexacyclo[23.2.2.17,10.111,15.01,3.014,19]hentriaconta-7,9,11(30),12,14,16-hexaene-4,18-dione (PubChem CID 155140214) has the molecular formula C34H44N4O4 and a molecular weight of 572.75 g/mol. Its IUPAC name is (3S,6S)-6-(6-oxooctyl)-31-oxa-5,8,19,25-tetrazahexacyclo[23.2.2.17,10.111,15.01,3.014,19]hentriaconta-7,9,11(30),12,14,16-hexaene-4,18-dione.

Molecular Properties

Compound Name(3S,6S)-6-(6-oxooctyl)-31-oxa-5,8,19,25-tetrazahexacyclo[23.2.2.17,10.111,15.01,3.014,19]hentriaconta-7,9,11(30),12,14,16-hexaene-4,18-dione
PubChem CID155140214
Molecular FormulaC34H44N4O4
Molecular Weight572.75 g/mol
Exact Mass572.34
IUPAC Name(3S,6S)-6-(6-oxooctyl)-31-oxa-5,8,19,25-tetrazahexacyclo[23.2.2.17,10.111,15.01,3.014,19]hentriaconta-7,9,11(30),12,14,16-hexaene-4,18-dione
SMILESCCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(CCCCCn2c(=O)ccc4cc(ccc42)-c2cnc1o2)CC3
InChIInChI=1S/C34H44N4O4/c1-2-26(39)9-5-3-6-10-28-33-35-23-30(42-33)25-11-13-29-24(21-25)12-14-31(40)38(29)18-8-4-7-17-37-19-15-34(16-20-37)22-27(34)32(41)36-28/h11-14,21,23,27-28H,2-10,15-20,22H2,1H3,(H,36,41)/t27-,28+/m1/s1
InChIKeyONEHGRSVCWEICS-IZLXSDGUSA-N
XLogP6.03
TPSA97.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.75
LogP ≤ 56.03
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)-31-oxa-5,8,19,25-tetrazahexacyclo[23.2.2.17,10.111,15.01,3.014,19]hentriaconta-7,9,11(30),12,14,16-hexaene-4,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-(6-oxooctyl)-31-oxa-5,8,19,25-tetrazahexacyclo[23.2.2.17,10.111,15.01,3.014,19]hentriaconta-7,9,11(30),12,14,16-hexaene-4,18-dione?
The IUPAC name of (3S,6S)-6-(6-oxooctyl)-31-oxa-5,8,19,25-tetrazahexacyclo[23.2.2.17,10.111,15.01,3.014,19]hentriaconta-7,9,11(30),12,14,16-hexaene-4,18-dione (CID 155140214) is (3S,6S)-6-(6-oxooctyl)-31-oxa-5,8,19,25-tetrazahexacyclo[23.2.2.17,10.111,15.01,3.014,19]hentriaconta-7,9,11(30),12,14,16-hexaene-4,18-dione.
What is the SMILES notation for (3S,6S)-6-(6-oxooctyl)-31-oxa-5,8,19,25-tetrazahexacyclo[23.2.2.17,10.111,15.01,3.014,19]hentriaconta-7,9,11(30),12,14,16-hexaene-4,18-dione?
The canonical SMILES for (3S,6S)-6-(6-oxooctyl)-31-oxa-5,8,19,25-tetrazahexacyclo[23.2.2.17,10.111,15.01,3.014,19]hentriaconta-7,9,11(30),12,14,16-hexaene-4,18-dione is CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(CCCCCn2c(=O)ccc4cc(ccc42)-c2cnc1o2)CC3.
What is the InChIKey of (3S,6S)-6-(6-oxooctyl)-31-oxa-5,8,19,25-tetrazahexacyclo[23.2.2.17,10.111,15.01,3.014,19]hentriaconta-7,9,11(30),12,14,16-hexaene-4,18-dione?
The InChIKey is ONEHGRSVCWEICS-IZLXSDGUSA-N. The full InChI is InChI=1S/C34H44N4O4/c1-2-26(39)9-5-3-6-10-28-33-35-23-30(42-33)25-11-13-29-24(21-25)12-14-31(40)38(29)18-8-4-7-17-37-19-15-34(16-20-37)22-27(34)32(41)36-28/h11-14,21,23,27-28H,2-10,15-20,22H2,1H3,(H,36,41)/t27-,28+/m1/s1.
What are the key properties of (3S,6S)-6-(6-oxooctyl)-31-oxa-5,8,19,25-tetrazahexacyclo[23.2.2.17,10.111,15.01,3.014,19]hentriaconta-7,9,11(30),12,14,16-hexaene-4,18-dione?
(3S,6S)-6-(6-oxooctyl)-31-oxa-5,8,19,25-tetrazahexacyclo[23.2.2.17,10.111,15.01,3.014,19]hentriaconta-7,9,11(30),12,14,16-hexaene-4,18-dione has a molecular weight of 572.75 g/mol, XLogP of 6.03, 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)-31-oxa-5,8,19,25-tetrazahexacyclo[23.2.2.17,10.111,15.01,3.014,19]hentriaconta-7,9,11(30),12,14,16-hexaene-4,18-dione is sourced from PubChem (CID 155140214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).