(2S,9S,14E)-2-cyclohexyl-20,23-dimethoxy-11,18-dioxa-4-azatricyclo[17.2.2.04,9]tricosa-1(21),14,19,22-tetraene-3,10-dione

C28H39NO6 — CID 172640749

IUPAC(2S,9S,14E)-2-cyclohexyl-20,23-dimethoxy-11,18-dioxa-4-azatricyclo[17.2.2.04,9]tricosa-1(21),14,19,22-tetraene-3,10-dione
SMILESCOc1cc2cc(OC)c1OCC/C=C/CCOC(=O)[C@@H]1CCCCN1C(=O)[C@H]2C1CCCCC1
InChIInChI=1S/C28H39NO6/c1-32-23-18-21-19-24(33-2)26(23)34-16-10-3-4-11-17-35-28(31)22-14-8-9-15-29(22)27(30)25(21)20-12-6-5-7-13-20/h3-4,18-20,22,25H,5-17H2,1-2H3/b4-3+/t22-,25-/m0/s1
InChIKeyAPNQEGPDNHCTEN-FZMRSDKKSA-N
MW485.62 g/mol
LogP5.02
Rot. Bonds3

About (2S,9S,14E)-2-cyclohexyl-20,23-dimethoxy-11,18-dioxa-4-azatricyclo[17.2.2.04,9]tricosa-1(21),14,19,22-tetraene-3,10-dione

(2S,9S,14E)-2-cyclohexyl-20,23-dimethoxy-11,18-dioxa-4-azatricyclo[17.2.2.04,9]tricosa-1(21),14,19,22-tetraene-3,10-dione (PubChem CID 172640749) has the molecular formula C28H39NO6 and a molecular weight of 485.62 g/mol. Its IUPAC name is (2S,9S,14E)-2-cyclohexyl-20,23-dimethoxy-11,18-dioxa-4-azatricyclo[17.2.2.04,9]tricosa-1(21),14,19,22-tetraene-3,10-dione.

Molecular Properties

Compound Name(2S,9S,14E)-2-cyclohexyl-20,23-dimethoxy-11,18-dioxa-4-azatricyclo[17.2.2.04,9]tricosa-1(21),14,19,22-tetraene-3,10-dione
PubChem CID172640749
Molecular FormulaC28H39NO6
Molecular Weight485.62 g/mol
Exact Mass485.28
IUPAC Name(2S,9S,14E)-2-cyclohexyl-20,23-dimethoxy-11,18-dioxa-4-azatricyclo[17.2.2.04,9]tricosa-1(21),14,19,22-tetraene-3,10-dione
SMILESCOc1cc2cc(OC)c1OCC/C=C/CCOC(=O)[C@@H]1CCCCN1C(=O)[C@H]2C1CCCCC1
InChIInChI=1S/C28H39NO6/c1-32-23-18-21-19-24(33-2)26(23)34-16-10-3-4-11-17-35-28(31)22-14-8-9-15-29(22)27(30)25(21)20-12-6-5-7-13-20/h3-4,18-20,22,25H,5-17H2,1-2H3/b4-3+/t22-,25-/m0/s1
InChIKeyAPNQEGPDNHCTEN-FZMRSDKKSA-N
XLogP5.02
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.62
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,9S,14E)-2-cyclohexyl-20,23-dimethoxy-11,18-dioxa-4-azatricyclo[17.2.2.04,9]tricosa-1(21),14,19,22-tetraene-3,10-dione?
The IUPAC name of (2S,9S,14E)-2-cyclohexyl-20,23-dimethoxy-11,18-dioxa-4-azatricyclo[17.2.2.04,9]tricosa-1(21),14,19,22-tetraene-3,10-dione (CID 172640749) is (2S,9S,14E)-2-cyclohexyl-20,23-dimethoxy-11,18-dioxa-4-azatricyclo[17.2.2.04,9]tricosa-1(21),14,19,22-tetraene-3,10-dione.
What is the SMILES notation for (2S,9S,14E)-2-cyclohexyl-20,23-dimethoxy-11,18-dioxa-4-azatricyclo[17.2.2.04,9]tricosa-1(21),14,19,22-tetraene-3,10-dione?
The canonical SMILES for (2S,9S,14E)-2-cyclohexyl-20,23-dimethoxy-11,18-dioxa-4-azatricyclo[17.2.2.04,9]tricosa-1(21),14,19,22-tetraene-3,10-dione is COc1cc2cc(OC)c1OCC/C=C/CCOC(=O)[C@@H]1CCCCN1C(=O)[C@H]2C1CCCCC1.
What is the InChIKey of (2S,9S,14E)-2-cyclohexyl-20,23-dimethoxy-11,18-dioxa-4-azatricyclo[17.2.2.04,9]tricosa-1(21),14,19,22-tetraene-3,10-dione?
The InChIKey is APNQEGPDNHCTEN-FZMRSDKKSA-N. The full InChI is InChI=1S/C28H39NO6/c1-32-23-18-21-19-24(33-2)26(23)34-16-10-3-4-11-17-35-28(31)22-14-8-9-15-29(22)27(30)25(21)20-12-6-5-7-13-20/h3-4,18-20,22,25H,5-17H2,1-2H3/b4-3+/t22-,25-/m0/s1.
What are the key properties of (2S,9S,14E)-2-cyclohexyl-20,23-dimethoxy-11,18-dioxa-4-azatricyclo[17.2.2.04,9]tricosa-1(21),14,19,22-tetraene-3,10-dione?
(2S,9S,14E)-2-cyclohexyl-20,23-dimethoxy-11,18-dioxa-4-azatricyclo[17.2.2.04,9]tricosa-1(21),14,19,22-tetraene-3,10-dione has a molecular weight of 485.62 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,9S,14E)-2-cyclohexyl-20,23-dimethoxy-11,18-dioxa-4-azatricyclo[17.2.2.04,9]tricosa-1(21),14,19,22-tetraene-3,10-dione is sourced from PubChem (CID 172640749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).