(21S)-27-methoxy-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-tetradecaene-13,26-diol

C34H28N2O6 — CID 163050404

IUPAC(21S)-27-methoxy-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-tetradecaene-13,26-diol
SMILESCOc1c(O)c2c3c4c1Oc1cc5ccnc(c5cc1O4)Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@@H]3N(C)CC2
InChIInChI=1S/C34H28N2O6/c1-36-12-10-22-30-25(36)14-18-3-6-21(7-4-18)40-27-15-19(5-8-26(27)37)13-24-23-17-29-28(16-20(23)9-11-35-24)42-34(32(30)41-29)33(39-2)31(22)38/h3-9,11,15-17,25,37-38H,10,12-14H2,1-2H3/t25-/m0/s1
InChIKeyDWAZEYVNMOERBJ-VWLOTQADSA-N
MW560.61 g/mol
LogP7.02
Rot. Bonds1

About (21S)-27-methoxy-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-tetradecaene-13,26-diol

(21S)-27-methoxy-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-tetradecaene-13,26-diol (PubChem CID 163050404) has the molecular formula C34H28N2O6 and a molecular weight of 560.61 g/mol. Its IUPAC name is (21S)-27-methoxy-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-tetradecaene-13,26-diol.

Molecular Properties

Compound Name(21S)-27-methoxy-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-tetradecaene-13,26-diol
PubChem CID163050404
Molecular FormulaC34H28N2O6
Molecular Weight560.61 g/mol
Exact Mass560.19
IUPAC Name(21S)-27-methoxy-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-tetradecaene-13,26-diol
SMILESCOc1c(O)c2c3c4c1Oc1cc5ccnc(c5cc1O4)Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@@H]3N(C)CC2
InChIInChI=1S/C34H28N2O6/c1-36-12-10-22-30-25(36)14-18-3-6-21(7-4-18)40-27-15-19(5-8-26(27)37)13-24-23-17-29-28(16-20(23)9-11-35-24)42-34(32(30)41-29)33(39-2)31(22)38/h3-9,11,15-17,25,37-38H,10,12-14H2,1-2H3/t25-/m0/s1
InChIKeyDWAZEYVNMOERBJ-VWLOTQADSA-N
XLogP7.02
TPSA93.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.61
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (21S)-27-methoxy-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-tetradecaene-13,26-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (21S)-27-methoxy-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-tetradecaene-13,26-diol?
The IUPAC name of (21S)-27-methoxy-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-tetradecaene-13,26-diol (CID 163050404) is (21S)-27-methoxy-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-tetradecaene-13,26-diol.
What is the SMILES notation for (21S)-27-methoxy-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-tetradecaene-13,26-diol?
The canonical SMILES for (21S)-27-methoxy-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-tetradecaene-13,26-diol is COc1c(O)c2c3c4c1Oc1cc5ccnc(c5cc1O4)Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@@H]3N(C)CC2.
What is the InChIKey of (21S)-27-methoxy-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-tetradecaene-13,26-diol?
The InChIKey is DWAZEYVNMOERBJ-VWLOTQADSA-N. The full InChI is InChI=1S/C34H28N2O6/c1-36-12-10-22-30-25(36)14-18-3-6-21(7-4-18)40-27-15-19(5-8-26(27)37)13-24-23-17-29-28(16-20(23)9-11-35-24)42-34(32(30)41-29)33(39-2)31(22)38/h3-9,11,15-17,25,37-38H,10,12-14H2,1-2H3/t25-/m0/s1.
What are the key properties of (21S)-27-methoxy-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-tetradecaene-13,26-diol?
(21S)-27-methoxy-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-tetradecaene-13,26-diol has a molecular weight of 560.61 g/mol, XLogP of 7.02, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (21S)-27-methoxy-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-tetradecaene-13,26-diol is sourced from PubChem (CID 163050404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).