(2S,9S,14E)-2-cyclohexyl-19,22-dimethoxy-11,17-dioxa-4-azatricyclo[16.2.2.04,9]docosa-1(20),14,18,21-tetraene-3,10-dione

C27H37NO6 — CID 172640751

IUPAC(2S,9S,14E)-2-cyclohexyl-19,22-dimethoxy-11,17-dioxa-4-azatricyclo[16.2.2.04,9]docosa-1(20),14,18,21-tetraene-3,10-dione
SMILESCOc1cc2cc(OC)c1OC/C=C/CCOC(=O)[C@@H]1CCCCN1C(=O)[C@H]2C1CCCCC1
InChIInChI=1S/C27H37NO6/c1-31-22-17-20-18-23(32-2)25(22)33-15-9-4-10-16-34-27(30)21-13-7-8-14-28(21)26(29)24(20)19-11-5-3-6-12-19/h4,9,17-19,21,24H,3,5-8,10-16H2,1-2H3/b9-4+/t21-,24-/m0/s1
InChIKeyLGIBIJZRDLLUMG-FLLOMAORSA-N
MW471.59 g/mol
LogP4.63
Rot. Bonds3

About (2S,9S,14E)-2-cyclohexyl-19,22-dimethoxy-11,17-dioxa-4-azatricyclo[16.2.2.04,9]docosa-1(20),14,18,21-tetraene-3,10-dione

(2S,9S,14E)-2-cyclohexyl-19,22-dimethoxy-11,17-dioxa-4-azatricyclo[16.2.2.04,9]docosa-1(20),14,18,21-tetraene-3,10-dione (PubChem CID 172640751) has the molecular formula C27H37NO6 and a molecular weight of 471.59 g/mol. Its IUPAC name is (2S,9S,14E)-2-cyclohexyl-19,22-dimethoxy-11,17-dioxa-4-azatricyclo[16.2.2.04,9]docosa-1(20),14,18,21-tetraene-3,10-dione.

Molecular Properties

Compound Name(2S,9S,14E)-2-cyclohexyl-19,22-dimethoxy-11,17-dioxa-4-azatricyclo[16.2.2.04,9]docosa-1(20),14,18,21-tetraene-3,10-dione
PubChem CID172640751
Molecular FormulaC27H37NO6
Molecular Weight471.59 g/mol
Exact Mass471.26
IUPAC Name(2S,9S,14E)-2-cyclohexyl-19,22-dimethoxy-11,17-dioxa-4-azatricyclo[16.2.2.04,9]docosa-1(20),14,18,21-tetraene-3,10-dione
SMILESCOc1cc2cc(OC)c1OC/C=C/CCOC(=O)[C@@H]1CCCCN1C(=O)[C@H]2C1CCCCC1
InChIInChI=1S/C27H37NO6/c1-31-22-17-20-18-23(32-2)25(22)33-15-9-4-10-16-34-27(30)21-13-7-8-14-28(21)26(29)24(20)19-11-5-3-6-12-19/h4,9,17-19,21,24H,3,5-8,10-16H2,1-2H3/b9-4+/t21-,24-/m0/s1
InChIKeyLGIBIJZRDLLUMG-FLLOMAORSA-N
XLogP4.63
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 54.63
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-19,22-dimethoxy-11,17-dioxa-4-azatricyclo[16.2.2.04,9]docosa-1(20),14,18,21-tetraene-3,10-dione?
The IUPAC name of (2S,9S,14E)-2-cyclohexyl-19,22-dimethoxy-11,17-dioxa-4-azatricyclo[16.2.2.04,9]docosa-1(20),14,18,21-tetraene-3,10-dione (CID 172640751) is (2S,9S,14E)-2-cyclohexyl-19,22-dimethoxy-11,17-dioxa-4-azatricyclo[16.2.2.04,9]docosa-1(20),14,18,21-tetraene-3,10-dione.
What is the SMILES notation for (2S,9S,14E)-2-cyclohexyl-19,22-dimethoxy-11,17-dioxa-4-azatricyclo[16.2.2.04,9]docosa-1(20),14,18,21-tetraene-3,10-dione?
The canonical SMILES for (2S,9S,14E)-2-cyclohexyl-19,22-dimethoxy-11,17-dioxa-4-azatricyclo[16.2.2.04,9]docosa-1(20),14,18,21-tetraene-3,10-dione is COc1cc2cc(OC)c1OC/C=C/CCOC(=O)[C@@H]1CCCCN1C(=O)[C@H]2C1CCCCC1.
What is the InChIKey of (2S,9S,14E)-2-cyclohexyl-19,22-dimethoxy-11,17-dioxa-4-azatricyclo[16.2.2.04,9]docosa-1(20),14,18,21-tetraene-3,10-dione?
The InChIKey is LGIBIJZRDLLUMG-FLLOMAORSA-N. The full InChI is InChI=1S/C27H37NO6/c1-31-22-17-20-18-23(32-2)25(22)33-15-9-4-10-16-34-27(30)21-13-7-8-14-28(21)26(29)24(20)19-11-5-3-6-12-19/h4,9,17-19,21,24H,3,5-8,10-16H2,1-2H3/b9-4+/t21-,24-/m0/s1.
What are the key properties of (2S,9S,14E)-2-cyclohexyl-19,22-dimethoxy-11,17-dioxa-4-azatricyclo[16.2.2.04,9]docosa-1(20),14,18,21-tetraene-3,10-dione?
(2S,9S,14E)-2-cyclohexyl-19,22-dimethoxy-11,17-dioxa-4-azatricyclo[16.2.2.04,9]docosa-1(20),14,18,21-tetraene-3,10-dione has a molecular weight of 471.59 g/mol, XLogP of 4.63, 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-19,22-dimethoxy-11,17-dioxa-4-azatricyclo[16.2.2.04,9]docosa-1(20),14,18,21-tetraene-3,10-dione is sourced from PubChem (CID 172640751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).