decyl 6-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]hexanoate

C34H43NO4 — CID 40735251

IUPACdecyl 6-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]hexanoate
SMILESCCCCCCCCCCOC(=O)CCCCCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O
InChIInChI=1S/C34H43NO4/c1-2-3-4-5-6-7-8-16-23-39-28(36)21-10-9-15-22-35-33(37)31-29-24-17-11-12-18-25(24)30(32(31)34(35)38)27-20-14-13-19-26(27)29/h11-14,17-20,29-32H,2-10,15-16,21-23H2,1H3/t29?,30?,31-,32-/m0/s1
InChIKeyJDQYLVYYRXZPHS-FBVYBBNNSA-N
MW529.72 g/mol
LogP7.12
Rot. Bonds15

About decyl 6-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]hexanoate

decyl 6-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]hexanoate (PubChem CID 40735251) has the molecular formula C34H43NO4 and a molecular weight of 529.72 g/mol. Its IUPAC name is decyl 6-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]hexanoate.

Molecular Properties

Compound Namedecyl 6-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]hexanoate
PubChem CID40735251
Molecular FormulaC34H43NO4
Molecular Weight529.72 g/mol
Exact Mass529.32
IUPAC Namedecyl 6-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]hexanoate
SMILESCCCCCCCCCCOC(=O)CCCCCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O
InChIInChI=1S/C34H43NO4/c1-2-3-4-5-6-7-8-16-23-39-28(36)21-10-9-15-22-35-33(37)31-29-24-17-11-12-18-25(24)30(32(31)34(35)38)27-20-14-13-19-26(27)29/h11-14,17-20,29-32H,2-10,15-16,21-23H2,1H3/t29?,30?,31-,32-/m0/s1
InChIKeyJDQYLVYYRXZPHS-FBVYBBNNSA-N
XLogP7.12
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.72
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze decyl 6-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of decyl 6-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]hexanoate?
The IUPAC name of decyl 6-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]hexanoate (CID 40735251) is decyl 6-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]hexanoate.
What is the SMILES notation for decyl 6-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]hexanoate?
The canonical SMILES for decyl 6-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]hexanoate is CCCCCCCCCCOC(=O)CCCCCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O.
What is the InChIKey of decyl 6-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]hexanoate?
The InChIKey is JDQYLVYYRXZPHS-FBVYBBNNSA-N. The full InChI is InChI=1S/C34H43NO4/c1-2-3-4-5-6-7-8-16-23-39-28(36)21-10-9-15-22-35-33(37)31-29-24-17-11-12-18-25(24)30(32(31)34(35)38)27-20-14-13-19-26(27)29/h11-14,17-20,29-32H,2-10,15-16,21-23H2,1H3/t29?,30?,31-,32-/m0/s1.
What are the key properties of decyl 6-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]hexanoate?
decyl 6-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]hexanoate has a molecular weight of 529.72 g/mol, XLogP of 7.12, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 6-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]hexanoate is sourced from PubChem (CID 40735251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).