(8E,21R)-16,27-dimethoxy-7,22-dimethyl-14,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.210,13.14,30.115,19.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),8,10(37),11,13(36),15,17,19(35),25,27,32-tridecaene

C36H34N2O5 — CID 163191456

IUPAC(8E,21R)-16,27-dimethoxy-7,22-dimethyl-14,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.210,13.14,30.115,19.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),8,10(37),11,13(36),15,17,19(35),25,27,32-tridecaene
SMILESCOc1ccc2cc1Oc1ccc(cc1)/C=C1\c3cc4c(cc3CCN1C)Oc1c(OC)cc3c(c1O4)[C@@H](C2)N(C)CC3
InChIInChI=1S/C36H34N2O5/c1-37-13-11-23-18-31-32-20-26(23)27(37)15-21-5-8-25(9-6-21)41-30-17-22(7-10-29(30)39-3)16-28-34-24(12-14-38(28)2)19-33(40-4)35(42-31)36(34)43-32/h5-10,15,17-20,28H,11-14,16H2,1-4H3/b27-15+/t28-/m1/s1
InChIKeyWQBWUPDWIMCJGI-CBDLDADJSA-N
MW574.68 g/mol
LogP7.47
Rot. Bonds2

About (8E,21R)-16,27-dimethoxy-7,22-dimethyl-14,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.210,13.14,30.115,19.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),8,10(37),11,13(36),15,17,19(35),25,27,32-tridecaene

(8E,21R)-16,27-dimethoxy-7,22-dimethyl-14,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.210,13.14,30.115,19.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),8,10(37),11,13(36),15,17,19(35),25,27,32-tridecaene (PubChem CID 163191456) has the molecular formula C36H34N2O5 and a molecular weight of 574.68 g/mol. Its IUPAC name is (8E,21R)-16,27-dimethoxy-7,22-dimethyl-14,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.210,13.14,30.115,19.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),8,10(37),11,13(36),15,17,19(35),25,27,32-tridecaene.

Molecular Properties

Compound Name(8E,21R)-16,27-dimethoxy-7,22-dimethyl-14,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.210,13.14,30.115,19.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),8,10(37),11,13(36),15,17,19(35),25,27,32-tridecaene
PubChem CID163191456
Molecular FormulaC36H34N2O5
Molecular Weight574.68 g/mol
Exact Mass574.25
IUPAC Name(8E,21R)-16,27-dimethoxy-7,22-dimethyl-14,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.210,13.14,30.115,19.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),8,10(37),11,13(36),15,17,19(35),25,27,32-tridecaene
SMILESCOc1ccc2cc1Oc1ccc(cc1)/C=C1\c3cc4c(cc3CCN1C)Oc1c(OC)cc3c(c1O4)[C@@H](C2)N(C)CC3
InChIInChI=1S/C36H34N2O5/c1-37-13-11-23-18-31-32-20-26(23)27(37)15-21-5-8-25(9-6-21)41-30-17-22(7-10-29(30)39-3)16-28-34-24(12-14-38(28)2)19-33(40-4)35(42-31)36(34)43-32/h5-10,15,17-20,28H,11-14,16H2,1-4H3/b27-15+/t28-/m1/s1
InChIKeyWQBWUPDWIMCJGI-CBDLDADJSA-N
XLogP7.47
TPSA52.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.68
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (8E,21R)-16,27-dimethoxy-7,22-dimethyl-14,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.210,13.14,30.115,19.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),8,10(37),11,13(36),15,17,19(35),25,27,32-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8E,21R)-16,27-dimethoxy-7,22-dimethyl-14,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.210,13.14,30.115,19.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),8,10(37),11,13(36),15,17,19(35),25,27,32-tridecaene?
The IUPAC name of (8E,21R)-16,27-dimethoxy-7,22-dimethyl-14,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.210,13.14,30.115,19.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),8,10(37),11,13(36),15,17,19(35),25,27,32-tridecaene (CID 163191456) is (8E,21R)-16,27-dimethoxy-7,22-dimethyl-14,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.210,13.14,30.115,19.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),8,10(37),11,13(36),15,17,19(35),25,27,32-tridecaene.
What is the SMILES notation for (8E,21R)-16,27-dimethoxy-7,22-dimethyl-14,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.210,13.14,30.115,19.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),8,10(37),11,13(36),15,17,19(35),25,27,32-tridecaene?
The canonical SMILES for (8E,21R)-16,27-dimethoxy-7,22-dimethyl-14,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.210,13.14,30.115,19.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),8,10(37),11,13(36),15,17,19(35),25,27,32-tridecaene is COc1ccc2cc1Oc1ccc(cc1)/C=C1\c3cc4c(cc3CCN1C)Oc1c(OC)cc3c(c1O4)[C@@H](C2)N(C)CC3.
What is the InChIKey of (8E,21R)-16,27-dimethoxy-7,22-dimethyl-14,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.210,13.14,30.115,19.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),8,10(37),11,13(36),15,17,19(35),25,27,32-tridecaene?
The InChIKey is WQBWUPDWIMCJGI-CBDLDADJSA-N. The full InChI is InChI=1S/C36H34N2O5/c1-37-13-11-23-18-31-32-20-26(23)27(37)15-21-5-8-25(9-6-21)41-30-17-22(7-10-29(30)39-3)16-28-34-24(12-14-38(28)2)19-33(40-4)35(42-31)36(34)43-32/h5-10,15,17-20,28H,11-14,16H2,1-4H3/b27-15+/t28-/m1/s1.
What are the key properties of (8E,21R)-16,27-dimethoxy-7,22-dimethyl-14,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.210,13.14,30.115,19.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),8,10(37),11,13(36),15,17,19(35),25,27,32-tridecaene?
(8E,21R)-16,27-dimethoxy-7,22-dimethyl-14,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.210,13.14,30.115,19.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),8,10(37),11,13(36),15,17,19(35),25,27,32-tridecaene has a molecular weight of 574.68 g/mol, XLogP of 7.47, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8E,21R)-16,27-dimethoxy-7,22-dimethyl-14,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.210,13.14,30.115,19.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),8,10(37),11,13(36),15,17,19(35),25,27,32-tridecaene is sourced from PubChem (CID 163191456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).