(2S,9S,12R,14E)-2-cyclohexyl-23,24-dimethoxy-12-methyl-11,17,21-trioxa-4-azatricyclo[20.3.1.04,9]hexacosa-1(26),14,22,24-tetraene-3,10-dione

C31H45NO7 — CID 172640756

IUPAC(2S,9S,12R,14E)-2-cyclohexyl-23,24-dimethoxy-12-methyl-11,17,21-trioxa-4-azatricyclo[20.3.1.04,9]hexacosa-1(26),14,22,24-tetraene-3,10-dione
SMILESCOc1cc2cc(c1OC)OCCCOC/C=C/C[C@@H](C)OC(=O)[C@@H]1CCCCN1C(=O)[C@H]2C1CCCCC1
InChIInChI=1S/C31H45NO7/c1-22-12-8-10-17-37-18-11-19-38-27-21-24(20-26(35-2)29(27)36-3)28(23-13-5-4-6-14-23)30(33)32-16-9-7-15-25(32)31(34)39-22/h8,10,20-23,25,28H,4-7,9,11-19H2,1-3H3/b10-8+/t22-,25+,28+/m1/s1
InChIKeyDJTFXBXJBYJSQO-YSNFPQGISA-N
MW543.70 g/mol
LogP5.43
Rot. Bonds3

About (2S,9S,12R,14E)-2-cyclohexyl-23,24-dimethoxy-12-methyl-11,17,21-trioxa-4-azatricyclo[20.3.1.04,9]hexacosa-1(26),14,22,24-tetraene-3,10-dione

(2S,9S,12R,14E)-2-cyclohexyl-23,24-dimethoxy-12-methyl-11,17,21-trioxa-4-azatricyclo[20.3.1.04,9]hexacosa-1(26),14,22,24-tetraene-3,10-dione (PubChem CID 172640756) has the molecular formula C31H45NO7 and a molecular weight of 543.70 g/mol. Its IUPAC name is (2S,9S,12R,14E)-2-cyclohexyl-23,24-dimethoxy-12-methyl-11,17,21-trioxa-4-azatricyclo[20.3.1.04,9]hexacosa-1(26),14,22,24-tetraene-3,10-dione.

Molecular Properties

Compound Name(2S,9S,12R,14E)-2-cyclohexyl-23,24-dimethoxy-12-methyl-11,17,21-trioxa-4-azatricyclo[20.3.1.04,9]hexacosa-1(26),14,22,24-tetraene-3,10-dione
PubChem CID172640756
Molecular FormulaC31H45NO7
Molecular Weight543.70 g/mol
Exact Mass543.32
IUPAC Name(2S,9S,12R,14E)-2-cyclohexyl-23,24-dimethoxy-12-methyl-11,17,21-trioxa-4-azatricyclo[20.3.1.04,9]hexacosa-1(26),14,22,24-tetraene-3,10-dione
SMILESCOc1cc2cc(c1OC)OCCCOC/C=C/C[C@@H](C)OC(=O)[C@@H]1CCCCN1C(=O)[C@H]2C1CCCCC1
InChIInChI=1S/C31H45NO7/c1-22-12-8-10-17-37-18-11-19-38-27-21-24(20-26(35-2)29(27)36-3)28(23-13-5-4-6-14-23)30(33)32-16-9-7-15-25(32)31(34)39-22/h8,10,20-23,25,28H,4-7,9,11-19H2,1-3H3/b10-8+/t22-,25+,28+/m1/s1
InChIKeyDJTFXBXJBYJSQO-YSNFPQGISA-N
XLogP5.43
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.70
LogP ≤ 55.43
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,12R,14E)-2-cyclohexyl-23,24-dimethoxy-12-methyl-11,17,21-trioxa-4-azatricyclo[20.3.1.04,9]hexacosa-1(26),14,22,24-tetraene-3,10-dione?
The IUPAC name of (2S,9S,12R,14E)-2-cyclohexyl-23,24-dimethoxy-12-methyl-11,17,21-trioxa-4-azatricyclo[20.3.1.04,9]hexacosa-1(26),14,22,24-tetraene-3,10-dione (CID 172640756) is (2S,9S,12R,14E)-2-cyclohexyl-23,24-dimethoxy-12-methyl-11,17,21-trioxa-4-azatricyclo[20.3.1.04,9]hexacosa-1(26),14,22,24-tetraene-3,10-dione.
What is the SMILES notation for (2S,9S,12R,14E)-2-cyclohexyl-23,24-dimethoxy-12-methyl-11,17,21-trioxa-4-azatricyclo[20.3.1.04,9]hexacosa-1(26),14,22,24-tetraene-3,10-dione?
The canonical SMILES for (2S,9S,12R,14E)-2-cyclohexyl-23,24-dimethoxy-12-methyl-11,17,21-trioxa-4-azatricyclo[20.3.1.04,9]hexacosa-1(26),14,22,24-tetraene-3,10-dione is COc1cc2cc(c1OC)OCCCOC/C=C/C[C@@H](C)OC(=O)[C@@H]1CCCCN1C(=O)[C@H]2C1CCCCC1.
What is the InChIKey of (2S,9S,12R,14E)-2-cyclohexyl-23,24-dimethoxy-12-methyl-11,17,21-trioxa-4-azatricyclo[20.3.1.04,9]hexacosa-1(26),14,22,24-tetraene-3,10-dione?
The InChIKey is DJTFXBXJBYJSQO-YSNFPQGISA-N. The full InChI is InChI=1S/C31H45NO7/c1-22-12-8-10-17-37-18-11-19-38-27-21-24(20-26(35-2)29(27)36-3)28(23-13-5-4-6-14-23)30(33)32-16-9-7-15-25(32)31(34)39-22/h8,10,20-23,25,28H,4-7,9,11-19H2,1-3H3/b10-8+/t22-,25+,28+/m1/s1.
What are the key properties of (2S,9S,12R,14E)-2-cyclohexyl-23,24-dimethoxy-12-methyl-11,17,21-trioxa-4-azatricyclo[20.3.1.04,9]hexacosa-1(26),14,22,24-tetraene-3,10-dione?
(2S,9S,12R,14E)-2-cyclohexyl-23,24-dimethoxy-12-methyl-11,17,21-trioxa-4-azatricyclo[20.3.1.04,9]hexacosa-1(26),14,22,24-tetraene-3,10-dione has a molecular weight of 543.70 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,9S,12R,14E)-2-cyclohexyl-23,24-dimethoxy-12-methyl-11,17,21-trioxa-4-azatricyclo[20.3.1.04,9]hexacosa-1(26),14,22,24-tetraene-3,10-dione is sourced from PubChem (CID 172640756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).