(2S,9S,13E)-2-cyclohexyl-22,25-dimethoxy-11,16,20-trioxa-4-azatricyclo[19.2.2.04,9]pentacosa-1(23),13,21,24-tetraene-3,10-dione

C29H41NO7 — CID 172640747

IUPAC(2S,9S,13E)-2-cyclohexyl-22,25-dimethoxy-11,16,20-trioxa-4-azatricyclo[19.2.2.04,9]pentacosa-1(23),13,21,24-tetraene-3,10-dione
SMILESCOc1cc2cc(OC)c1OCCCOC/C=C/COC(=O)[C@@H]1CCCCN1C(=O)[C@H]2C1CCCCC1
InChIInChI=1S/C29H41NO7/c1-33-24-19-22-20-25(34-2)27(24)36-18-10-16-35-15-8-9-17-37-29(32)23-13-6-7-14-30(23)28(31)26(22)21-11-4-3-5-12-21/h8-9,19-21,23,26H,3-7,10-18H2,1-2H3/b9-8+/t23-,26-/m0/s1
InChIKeyFUTIXVBBDMLNAR-XMQNWNBQSA-N
MW515.65 g/mol
LogP4.65
Rot. Bonds3

About (2S,9S,13E)-2-cyclohexyl-22,25-dimethoxy-11,16,20-trioxa-4-azatricyclo[19.2.2.04,9]pentacosa-1(23),13,21,24-tetraene-3,10-dione

(2S,9S,13E)-2-cyclohexyl-22,25-dimethoxy-11,16,20-trioxa-4-azatricyclo[19.2.2.04,9]pentacosa-1(23),13,21,24-tetraene-3,10-dione (PubChem CID 172640747) has the molecular formula C29H41NO7 and a molecular weight of 515.65 g/mol. Its IUPAC name is (2S,9S,13E)-2-cyclohexyl-22,25-dimethoxy-11,16,20-trioxa-4-azatricyclo[19.2.2.04,9]pentacosa-1(23),13,21,24-tetraene-3,10-dione.

Molecular Properties

Compound Name(2S,9S,13E)-2-cyclohexyl-22,25-dimethoxy-11,16,20-trioxa-4-azatricyclo[19.2.2.04,9]pentacosa-1(23),13,21,24-tetraene-3,10-dione
PubChem CID172640747
Molecular FormulaC29H41NO7
Molecular Weight515.65 g/mol
Exact Mass515.29
IUPAC Name(2S,9S,13E)-2-cyclohexyl-22,25-dimethoxy-11,16,20-trioxa-4-azatricyclo[19.2.2.04,9]pentacosa-1(23),13,21,24-tetraene-3,10-dione
SMILESCOc1cc2cc(OC)c1OCCCOC/C=C/COC(=O)[C@@H]1CCCCN1C(=O)[C@H]2C1CCCCC1
InChIInChI=1S/C29H41NO7/c1-33-24-19-22-20-25(34-2)27(24)36-18-10-16-35-15-8-9-17-37-29(32)23-13-6-7-14-30(23)28(31)26(22)21-11-4-3-5-12-21/h8-9,19-21,23,26H,3-7,10-18H2,1-2H3/b9-8+/t23-,26-/m0/s1
InChIKeyFUTIXVBBDMLNAR-XMQNWNBQSA-N
XLogP4.65
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.65
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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,13E)-2-cyclohexyl-22,25-dimethoxy-11,16,20-trioxa-4-azatricyclo[19.2.2.04,9]pentacosa-1(23),13,21,24-tetraene-3,10-dione?
The IUPAC name of (2S,9S,13E)-2-cyclohexyl-22,25-dimethoxy-11,16,20-trioxa-4-azatricyclo[19.2.2.04,9]pentacosa-1(23),13,21,24-tetraene-3,10-dione (CID 172640747) is (2S,9S,13E)-2-cyclohexyl-22,25-dimethoxy-11,16,20-trioxa-4-azatricyclo[19.2.2.04,9]pentacosa-1(23),13,21,24-tetraene-3,10-dione.
What is the SMILES notation for (2S,9S,13E)-2-cyclohexyl-22,25-dimethoxy-11,16,20-trioxa-4-azatricyclo[19.2.2.04,9]pentacosa-1(23),13,21,24-tetraene-3,10-dione?
The canonical SMILES for (2S,9S,13E)-2-cyclohexyl-22,25-dimethoxy-11,16,20-trioxa-4-azatricyclo[19.2.2.04,9]pentacosa-1(23),13,21,24-tetraene-3,10-dione is COc1cc2cc(OC)c1OCCCOC/C=C/COC(=O)[C@@H]1CCCCN1C(=O)[C@H]2C1CCCCC1.
What is the InChIKey of (2S,9S,13E)-2-cyclohexyl-22,25-dimethoxy-11,16,20-trioxa-4-azatricyclo[19.2.2.04,9]pentacosa-1(23),13,21,24-tetraene-3,10-dione?
The InChIKey is FUTIXVBBDMLNAR-XMQNWNBQSA-N. The full InChI is InChI=1S/C29H41NO7/c1-33-24-19-22-20-25(34-2)27(24)36-18-10-16-35-15-8-9-17-37-29(32)23-13-6-7-14-30(23)28(31)26(22)21-11-4-3-5-12-21/h8-9,19-21,23,26H,3-7,10-18H2,1-2H3/b9-8+/t23-,26-/m0/s1.
What are the key properties of (2S,9S,13E)-2-cyclohexyl-22,25-dimethoxy-11,16,20-trioxa-4-azatricyclo[19.2.2.04,9]pentacosa-1(23),13,21,24-tetraene-3,10-dione?
(2S,9S,13E)-2-cyclohexyl-22,25-dimethoxy-11,16,20-trioxa-4-azatricyclo[19.2.2.04,9]pentacosa-1(23),13,21,24-tetraene-3,10-dione has a molecular weight of 515.65 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,9S,13E)-2-cyclohexyl-22,25-dimethoxy-11,16,20-trioxa-4-azatricyclo[19.2.2.04,9]pentacosa-1(23),13,21,24-tetraene-3,10-dione is sourced from PubChem (CID 172640747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).