(3S,6S)-6-(6-oxooctyl)-21-oxa-5,8,18,24,31-pentazahexacyclo[22.2.2.17,10.111,15.114,18.01,3]hentriaconta-7,9,11(30),12,14,16-hexaene-4,29-dione

C33H43N5O4 — CID 155140292

IUPAC(3S,6S)-6-(6-oxooctyl)-21-oxa-5,8,18,24,31-pentazahexacyclo[22.2.2.17,10.111,15.114,18.01,3]hentriaconta-7,9,11(30),12,14,16-hexaene-4,29-dione
SMILESCCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(CCOCCn2ccc4cc(ccc4c2=O)-c2cnc1[nH]2)CC3
InChIInChI=1S/C33H43N5O4/c1-2-25(39)6-4-3-5-7-28-30-34-22-29(35-30)24-8-9-26-23(20-24)10-13-38(32(26)41)17-19-42-18-16-37-14-11-33(12-15-37)21-27(33)31(40)36-28/h8-10,13,20,22,27-28H,2-7,11-12,14-19,21H2,1H3,(H,34,35)(H,36,40)/t27-,28+/m1/s1
InChIKeyVCIXIONCIFLLFZ-IZLXSDGUSA-N
MW573.74 g/mol
LogP4.61
Rot. Bonds7

About (3S,6S)-6-(6-oxooctyl)-21-oxa-5,8,18,24,31-pentazahexacyclo[22.2.2.17,10.111,15.114,18.01,3]hentriaconta-7,9,11(30),12,14,16-hexaene-4,29-dione

(3S,6S)-6-(6-oxooctyl)-21-oxa-5,8,18,24,31-pentazahexacyclo[22.2.2.17,10.111,15.114,18.01,3]hentriaconta-7,9,11(30),12,14,16-hexaene-4,29-dione (PubChem CID 155140292) has the molecular formula C33H43N5O4 and a molecular weight of 573.74 g/mol. Its IUPAC name is (3S,6S)-6-(6-oxooctyl)-21-oxa-5,8,18,24,31-pentazahexacyclo[22.2.2.17,10.111,15.114,18.01,3]hentriaconta-7,9,11(30),12,14,16-hexaene-4,29-dione.

Molecular Properties

Compound Name(3S,6S)-6-(6-oxooctyl)-21-oxa-5,8,18,24,31-pentazahexacyclo[22.2.2.17,10.111,15.114,18.01,3]hentriaconta-7,9,11(30),12,14,16-hexaene-4,29-dione
PubChem CID155140292
Molecular FormulaC33H43N5O4
Molecular Weight573.74 g/mol
Exact Mass573.33
IUPAC Name(3S,6S)-6-(6-oxooctyl)-21-oxa-5,8,18,24,31-pentazahexacyclo[22.2.2.17,10.111,15.114,18.01,3]hentriaconta-7,9,11(30),12,14,16-hexaene-4,29-dione
SMILESCCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(CCOCCn2ccc4cc(ccc4c2=O)-c2cnc1[nH]2)CC3
InChIInChI=1S/C33H43N5O4/c1-2-25(39)6-4-3-5-7-28-30-34-22-29(35-30)24-8-9-26-23(20-24)10-13-38(32(26)41)17-19-42-18-16-37-14-11-33(12-15-37)21-27(33)31(40)36-28/h8-10,13,20,22,27-28H,2-7,11-12,14-19,21H2,1H3,(H,34,35)(H,36,40)/t27-,28+/m1/s1
InChIKeyVCIXIONCIFLLFZ-IZLXSDGUSA-N
XLogP4.61
TPSA109.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.74
LogP ≤ 54.61
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-5,8,18,24,31-pentazahexacyclo[22.2.2.17,10.111,15.114,18.01,3]hentriaconta-7,9,11(30),12,14,16-hexaene-4,29-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-(6-oxooctyl)-21-oxa-5,8,18,24,31-pentazahexacyclo[22.2.2.17,10.111,15.114,18.01,3]hentriaconta-7,9,11(30),12,14,16-hexaene-4,29-dione?
The IUPAC name of (3S,6S)-6-(6-oxooctyl)-21-oxa-5,8,18,24,31-pentazahexacyclo[22.2.2.17,10.111,15.114,18.01,3]hentriaconta-7,9,11(30),12,14,16-hexaene-4,29-dione (CID 155140292) is (3S,6S)-6-(6-oxooctyl)-21-oxa-5,8,18,24,31-pentazahexacyclo[22.2.2.17,10.111,15.114,18.01,3]hentriaconta-7,9,11(30),12,14,16-hexaene-4,29-dione.
What is the SMILES notation for (3S,6S)-6-(6-oxooctyl)-21-oxa-5,8,18,24,31-pentazahexacyclo[22.2.2.17,10.111,15.114,18.01,3]hentriaconta-7,9,11(30),12,14,16-hexaene-4,29-dione?
The canonical SMILES for (3S,6S)-6-(6-oxooctyl)-21-oxa-5,8,18,24,31-pentazahexacyclo[22.2.2.17,10.111,15.114,18.01,3]hentriaconta-7,9,11(30),12,14,16-hexaene-4,29-dione is CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(CCOCCn2ccc4cc(ccc4c2=O)-c2cnc1[nH]2)CC3.
What is the InChIKey of (3S,6S)-6-(6-oxooctyl)-21-oxa-5,8,18,24,31-pentazahexacyclo[22.2.2.17,10.111,15.114,18.01,3]hentriaconta-7,9,11(30),12,14,16-hexaene-4,29-dione?
The InChIKey is VCIXIONCIFLLFZ-IZLXSDGUSA-N. The full InChI is InChI=1S/C33H43N5O4/c1-2-25(39)6-4-3-5-7-28-30-34-22-29(35-30)24-8-9-26-23(20-24)10-13-38(32(26)41)17-19-42-18-16-37-14-11-33(12-15-37)21-27(33)31(40)36-28/h8-10,13,20,22,27-28H,2-7,11-12,14-19,21H2,1H3,(H,34,35)(H,36,40)/t27-,28+/m1/s1.
What are the key properties of (3S,6S)-6-(6-oxooctyl)-21-oxa-5,8,18,24,31-pentazahexacyclo[22.2.2.17,10.111,15.114,18.01,3]hentriaconta-7,9,11(30),12,14,16-hexaene-4,29-dione?
(3S,6S)-6-(6-oxooctyl)-21-oxa-5,8,18,24,31-pentazahexacyclo[22.2.2.17,10.111,15.114,18.01,3]hentriaconta-7,9,11(30),12,14,16-hexaene-4,29-dione has a molecular weight of 573.74 g/mol, XLogP of 4.61, 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-5,8,18,24,31-pentazahexacyclo[22.2.2.17,10.111,15.114,18.01,3]hentriaconta-7,9,11(30),12,14,16-hexaene-4,29-dione is sourced from PubChem (CID 155140292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).