(21S)-13,27-dimethoxy-22-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),5,7,10(37),11,13,16,18,25(33),26,28(32),35-tetradecaen-26-ol

C35H30N2O6 — CID 101421721

IUPAC(21S)-13,27-dimethoxy-22-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),5,7,10(37),11,13,16,18,25(33),26,28(32),35-tetradecaen-26-ol
SMILESCOc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(c(O)c(OC)c4c3Oc3cc5c(nccc5cc3O4)C2)CCN1C
InChIInChI=1S/C35H30N2O6/c1-37-13-11-23-31-26(37)15-19-4-7-22(8-5-19)41-28-16-20(6-9-27(28)39-2)14-25-24-18-30-29(17-21(24)10-12-36-25)43-35(33(31)42-30)34(40-3)32(23)38/h4-10,12,16-18,26,38H,11,13-15H2,1-3H3/t26-/m0/s1
InChIKeyFYIVKXFTOAYNSK-SANMLTNESA-N
MW574.63 g/mol
LogP7.32
Rot. Bonds2

About (21S)-13,27-dimethoxy-22-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),5,7,10(37),11,13,16,18,25(33),26,28(32),35-tetradecaen-26-ol

(21S)-13,27-dimethoxy-22-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),5,7,10(37),11,13,16,18,25(33),26,28(32),35-tetradecaen-26-ol (PubChem CID 101421721) has the molecular formula C35H30N2O6 and a molecular weight of 574.63 g/mol. Its IUPAC name is (21S)-13,27-dimethoxy-22-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),5,7,10(37),11,13,16,18,25(33),26,28(32),35-tetradecaen-26-ol.

Molecular Properties

Compound Name(21S)-13,27-dimethoxy-22-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),5,7,10(37),11,13,16,18,25(33),26,28(32),35-tetradecaen-26-ol
PubChem CID101421721
Molecular FormulaC35H30N2O6
Molecular Weight574.63 g/mol
Exact Mass574.21
IUPAC Name(21S)-13,27-dimethoxy-22-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),5,7,10(37),11,13,16,18,25(33),26,28(32),35-tetradecaen-26-ol
SMILESCOc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(c(O)c(OC)c4c3Oc3cc5c(nccc5cc3O4)C2)CCN1C
InChIInChI=1S/C35H30N2O6/c1-37-13-11-23-31-26(37)15-19-4-7-22(8-5-19)41-28-16-20(6-9-27(28)39-2)14-25-24-18-30-29(17-21(24)10-12-36-25)43-35(33(31)42-30)34(40-3)32(23)38/h4-10,12,16-18,26,38H,11,13-15H2,1-3H3/t26-/m0/s1
InChIKeyFYIVKXFTOAYNSK-SANMLTNESA-N
XLogP7.32
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.63
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (21S)-13,27-dimethoxy-22-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),5,7,10(37),11,13,16,18,25(33),26,28(32),35-tetradecaen-26-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (21S)-13,27-dimethoxy-22-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),5,7,10(37),11,13,16,18,25(33),26,28(32),35-tetradecaen-26-ol?
The IUPAC name of (21S)-13,27-dimethoxy-22-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),5,7,10(37),11,13,16,18,25(33),26,28(32),35-tetradecaen-26-ol (CID 101421721) is (21S)-13,27-dimethoxy-22-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),5,7,10(37),11,13,16,18,25(33),26,28(32),35-tetradecaen-26-ol.
What is the SMILES notation for (21S)-13,27-dimethoxy-22-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),5,7,10(37),11,13,16,18,25(33),26,28(32),35-tetradecaen-26-ol?
The canonical SMILES for (21S)-13,27-dimethoxy-22-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),5,7,10(37),11,13,16,18,25(33),26,28(32),35-tetradecaen-26-ol is COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(c(O)c(OC)c4c3Oc3cc5c(nccc5cc3O4)C2)CCN1C.
What is the InChIKey of (21S)-13,27-dimethoxy-22-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),5,7,10(37),11,13,16,18,25(33),26,28(32),35-tetradecaen-26-ol?
The InChIKey is FYIVKXFTOAYNSK-SANMLTNESA-N. The full InChI is InChI=1S/C35H30N2O6/c1-37-13-11-23-31-26(37)15-19-4-7-22(8-5-19)41-28-16-20(6-9-27(28)39-2)14-25-24-18-30-29(17-21(24)10-12-36-25)43-35(33(31)42-30)34(40-3)32(23)38/h4-10,12,16-18,26,38H,11,13-15H2,1-3H3/t26-/m0/s1.
What are the key properties of (21S)-13,27-dimethoxy-22-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),5,7,10(37),11,13,16,18,25(33),26,28(32),35-tetradecaen-26-ol?
(21S)-13,27-dimethoxy-22-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),5,7,10(37),11,13,16,18,25(33),26,28(32),35-tetradecaen-26-ol has a molecular weight of 574.63 g/mol, XLogP of 7.32, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (21S)-13,27-dimethoxy-22-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),5,7,10(37),11,13,16,18,25(33),26,28(32),35-tetradecaen-26-ol is sourced from PubChem (CID 101421721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).