(16S)-25,35-dimethoxy-15-methyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.29,12.118,22.011,16.027,31]heptatriaconta-1(30),3(37),4,6(36),9(35),10,12(34),18(33),19,21,24,26,28,31-tetradecaene-10,21-diol

C36H34N2O6 — CID 44559030

IUPAC(16S)-25,35-dimethoxy-15-methyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.29,12.118,22.011,16.027,31]heptatriaconta-1(30),3(37),4,6(36),9(35),10,12(34),18(33),19,21,24,26,28,31-tetradecaene-10,21-diol
SMILESCOc1cc2ccnc3c2cc1Oc1cc(ccc1O)C[C@H]1c2c(cc(OC)c(c2O)OCc2ccc(cc2)C3)CCN1C
InChIInChI=1S/C36H34N2O6/c1-38-13-11-25-18-33(42-3)36-35(40)34(25)28(38)15-23-8-9-29(39)30(16-23)44-32-19-26-24(17-31(32)41-2)10-12-37-27(26)14-21-4-6-22(7-5-21)20-43-36/h4-10,12,16-19,28,39-40H,11,13-15,20H2,1-3H3/t28-/m0/s1
InChIKeyJDQUPOMQSBZZHW-NDEPHWFRSA-N
MW590.68 g/mol
LogP6.71
Rot. Bonds2

About (16S)-25,35-dimethoxy-15-methyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.29,12.118,22.011,16.027,31]heptatriaconta-1(30),3(37),4,6(36),9(35),10,12(34),18(33),19,21,24,26,28,31-tetradecaene-10,21-diol

(16S)-25,35-dimethoxy-15-methyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.29,12.118,22.011,16.027,31]heptatriaconta-1(30),3(37),4,6(36),9(35),10,12(34),18(33),19,21,24,26,28,31-tetradecaene-10,21-diol (PubChem CID 44559030) has the molecular formula C36H34N2O6 and a molecular weight of 590.68 g/mol. Its IUPAC name is (16S)-25,35-dimethoxy-15-methyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.29,12.118,22.011,16.027,31]heptatriaconta-1(30),3(37),4,6(36),9(35),10,12(34),18(33),19,21,24,26,28,31-tetradecaene-10,21-diol.

Molecular Properties

Compound Name(16S)-25,35-dimethoxy-15-methyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.29,12.118,22.011,16.027,31]heptatriaconta-1(30),3(37),4,6(36),9(35),10,12(34),18(33),19,21,24,26,28,31-tetradecaene-10,21-diol
PubChem CID44559030
Molecular FormulaC36H34N2O6
Molecular Weight590.68 g/mol
Exact Mass590.24
IUPAC Name(16S)-25,35-dimethoxy-15-methyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.29,12.118,22.011,16.027,31]heptatriaconta-1(30),3(37),4,6(36),9(35),10,12(34),18(33),19,21,24,26,28,31-tetradecaene-10,21-diol
SMILESCOc1cc2ccnc3c2cc1Oc1cc(ccc1O)C[C@H]1c2c(cc(OC)c(c2O)OCc2ccc(cc2)C3)CCN1C
InChIInChI=1S/C36H34N2O6/c1-38-13-11-25-18-33(42-3)36-35(40)34(25)28(38)15-23-8-9-29(39)30(16-23)44-32-19-26-24(17-31(32)41-2)10-12-37-27(26)14-21-4-6-22(7-5-21)20-43-36/h4-10,12,16-19,28,39-40H,11,13-15,20H2,1-3H3/t28-/m0/s1
InChIKeyJDQUPOMQSBZZHW-NDEPHWFRSA-N
XLogP6.71
TPSA93.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.68
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze (16S)-25,35-dimethoxy-15-methyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.29,12.118,22.011,16.027,31]heptatriaconta-1(30),3(37),4,6(36),9(35),10,12(34),18(33),19,21,24,26,28,31-tetradecaene-10,21-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16S)-25,35-dimethoxy-15-methyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.29,12.118,22.011,16.027,31]heptatriaconta-1(30),3(37),4,6(36),9(35),10,12(34),18(33),19,21,24,26,28,31-tetradecaene-10,21-diol?
The IUPAC name of (16S)-25,35-dimethoxy-15-methyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.29,12.118,22.011,16.027,31]heptatriaconta-1(30),3(37),4,6(36),9(35),10,12(34),18(33),19,21,24,26,28,31-tetradecaene-10,21-diol (CID 44559030) is (16S)-25,35-dimethoxy-15-methyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.29,12.118,22.011,16.027,31]heptatriaconta-1(30),3(37),4,6(36),9(35),10,12(34),18(33),19,21,24,26,28,31-tetradecaene-10,21-diol.
What is the SMILES notation for (16S)-25,35-dimethoxy-15-methyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.29,12.118,22.011,16.027,31]heptatriaconta-1(30),3(37),4,6(36),9(35),10,12(34),18(33),19,21,24,26,28,31-tetradecaene-10,21-diol?
The canonical SMILES for (16S)-25,35-dimethoxy-15-methyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.29,12.118,22.011,16.027,31]heptatriaconta-1(30),3(37),4,6(36),9(35),10,12(34),18(33),19,21,24,26,28,31-tetradecaene-10,21-diol is COc1cc2ccnc3c2cc1Oc1cc(ccc1O)C[C@H]1c2c(cc(OC)c(c2O)OCc2ccc(cc2)C3)CCN1C.
What is the InChIKey of (16S)-25,35-dimethoxy-15-methyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.29,12.118,22.011,16.027,31]heptatriaconta-1(30),3(37),4,6(36),9(35),10,12(34),18(33),19,21,24,26,28,31-tetradecaene-10,21-diol?
The InChIKey is JDQUPOMQSBZZHW-NDEPHWFRSA-N. The full InChI is InChI=1S/C36H34N2O6/c1-38-13-11-25-18-33(42-3)36-35(40)34(25)28(38)15-23-8-9-29(39)30(16-23)44-32-19-26-24(17-31(32)41-2)10-12-37-27(26)14-21-4-6-22(7-5-21)20-43-36/h4-10,12,16-19,28,39-40H,11,13-15,20H2,1-3H3/t28-/m0/s1.
What are the key properties of (16S)-25,35-dimethoxy-15-methyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.29,12.118,22.011,16.027,31]heptatriaconta-1(30),3(37),4,6(36),9(35),10,12(34),18(33),19,21,24,26,28,31-tetradecaene-10,21-diol?
(16S)-25,35-dimethoxy-15-methyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.29,12.118,22.011,16.027,31]heptatriaconta-1(30),3(37),4,6(36),9(35),10,12(34),18(33),19,21,24,26,28,31-tetradecaene-10,21-diol has a molecular weight of 590.68 g/mol, XLogP of 6.71, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (16S)-25,35-dimethoxy-15-methyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.29,12.118,22.011,16.027,31]heptatriaconta-1(30),3(37),4,6(36),9(35),10,12(34),18(33),19,21,24,26,28,31-tetradecaene-10,21-diol is sourced from PubChem (CID 44559030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).