6,30,32-trihydroxy-5-(1H-indol-3-ylmethoxymethyl)-27-methoxy-23-methyl-2,4,8-trioxa-19-azahexacyclo[20.6.2.13,7.116,19.012,17.025,29]dotriaconta-1(29),12(17),13,15,22(30),23,25,27-octaen-9-yne-21,31-dione

C40H36N2O10 — CID 163030764

IUPAC6,30,32-trihydroxy-5-(1H-indol-3-ylmethoxymethyl)-27-methoxy-23-methyl-2,4,8-trioxa-19-azahexacyclo[20.6.2.13,7.116,19.012,17.025,29]dotriaconta-1(29),12(17),13,15,22(30),23,25,27-octaen-9-yne-21,31-dione
SMILESCOc1cc2c3c(O)c(c(C)cc3c1)C(=O)CN1Cc3c(cccc3C1=O)CC#COC1C(O)C(COCc3c[nH]c4ccccc34)OC(O2)C1O
InChIInChI=1S/C40H36N2O10/c1-21-13-23-14-25(48-2)15-31-34(23)36(45)33(21)30(43)18-42-17-28-22(7-5-10-27(28)39(42)47)8-6-12-50-38-35(44)32(52-40(51-31)37(38)46)20-49-19-24-16-41-29-11-4-3-9-26(24)29/h3-5,7,9-11,13-16,32,35,37-38,40-41,44-46H,8,17-20H2,1-2H3
InChIKeyLQDCOZFGKWIEBA-UHFFFAOYSA-N
MW704.73 g/mol
LogP4.13
Rot. Bonds5

About 6,30,32-trihydroxy-5-(1H-indol-3-ylmethoxymethyl)-27-methoxy-23-methyl-2,4,8-trioxa-19-azahexacyclo[20.6.2.13,7.116,19.012,17.025,29]dotriaconta-1(29),12(17),13,15,22(30),23,25,27-octaen-9-yne-21,31-dione

6,30,32-trihydroxy-5-(1H-indol-3-ylmethoxymethyl)-27-methoxy-23-methyl-2,4,8-trioxa-19-azahexacyclo[20.6.2.13,7.116,19.012,17.025,29]dotriaconta-1(29),12(17),13,15,22(30),23,25,27-octaen-9-yne-21,31-dione (PubChem CID 163030764) has the molecular formula C40H36N2O10 and a molecular weight of 704.73 g/mol. Its IUPAC name is 6,30,32-trihydroxy-5-(1H-indol-3-ylmethoxymethyl)-27-methoxy-23-methyl-2,4,8-trioxa-19-azahexacyclo[20.6.2.13,7.116,19.012,17.025,29]dotriaconta-1(29),12(17),13,15,22(30),23,25,27-octaen-9-yne-21,31-dione.

Molecular Properties

Compound Name6,30,32-trihydroxy-5-(1H-indol-3-ylmethoxymethyl)-27-methoxy-23-methyl-2,4,8-trioxa-19-azahexacyclo[20.6.2.13,7.116,19.012,17.025,29]dotriaconta-1(29),12(17),13,15,22(30),23,25,27-octaen-9-yne-21,31-dione
PubChem CID163030764
Molecular FormulaC40H36N2O10
Molecular Weight704.73 g/mol
Exact Mass704.24
IUPAC Name6,30,32-trihydroxy-5-(1H-indol-3-ylmethoxymethyl)-27-methoxy-23-methyl-2,4,8-trioxa-19-azahexacyclo[20.6.2.13,7.116,19.012,17.025,29]dotriaconta-1(29),12(17),13,15,22(30),23,25,27-octaen-9-yne-21,31-dione
SMILESCOc1cc2c3c(O)c(c(C)cc3c1)C(=O)CN1Cc3c(cccc3C1=O)CC#COC1C(O)C(COCc3c[nH]c4ccccc34)OC(O2)C1O
InChIInChI=1S/C40H36N2O10/c1-21-13-23-14-25(48-2)15-31-34(23)36(45)33(21)30(43)18-42-17-28-22(7-5-10-27(28)39(42)47)8-6-12-50-38-35(44)32(52-40(51-31)37(38)46)20-49-19-24-16-41-29-11-4-3-9-26(24)29/h3-5,7,9-11,13-16,32,35,37-38,40-41,44-46H,8,17-20H2,1-2H3
InChIKeyLQDCOZFGKWIEBA-UHFFFAOYSA-N
XLogP4.13
TPSA160.01 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.73
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6,30,32-trihydroxy-5-(1H-indol-3-ylmethoxymethyl)-27-methoxy-23-methyl-2,4,8-trioxa-19-azahexacyclo[20.6.2.13,7.116,19.012,17.025,29]dotriaconta-1(29),12(17),13,15,22(30),23,25,27-octaen-9-yne-21,31-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,30,32-trihydroxy-5-(1H-indol-3-ylmethoxymethyl)-27-methoxy-23-methyl-2,4,8-trioxa-19-azahexacyclo[20.6.2.13,7.116,19.012,17.025,29]dotriaconta-1(29),12(17),13,15,22(30),23,25,27-octaen-9-yne-21,31-dione?
The IUPAC name of 6,30,32-trihydroxy-5-(1H-indol-3-ylmethoxymethyl)-27-methoxy-23-methyl-2,4,8-trioxa-19-azahexacyclo[20.6.2.13,7.116,19.012,17.025,29]dotriaconta-1(29),12(17),13,15,22(30),23,25,27-octaen-9-yne-21,31-dione (CID 163030764) is 6,30,32-trihydroxy-5-(1H-indol-3-ylmethoxymethyl)-27-methoxy-23-methyl-2,4,8-trioxa-19-azahexacyclo[20.6.2.13,7.116,19.012,17.025,29]dotriaconta-1(29),12(17),13,15,22(30),23,25,27-octaen-9-yne-21,31-dione.
What is the SMILES notation for 6,30,32-trihydroxy-5-(1H-indol-3-ylmethoxymethyl)-27-methoxy-23-methyl-2,4,8-trioxa-19-azahexacyclo[20.6.2.13,7.116,19.012,17.025,29]dotriaconta-1(29),12(17),13,15,22(30),23,25,27-octaen-9-yne-21,31-dione?
The canonical SMILES for 6,30,32-trihydroxy-5-(1H-indol-3-ylmethoxymethyl)-27-methoxy-23-methyl-2,4,8-trioxa-19-azahexacyclo[20.6.2.13,7.116,19.012,17.025,29]dotriaconta-1(29),12(17),13,15,22(30),23,25,27-octaen-9-yne-21,31-dione is COc1cc2c3c(O)c(c(C)cc3c1)C(=O)CN1Cc3c(cccc3C1=O)CC#COC1C(O)C(COCc3c[nH]c4ccccc34)OC(O2)C1O.
What is the InChIKey of 6,30,32-trihydroxy-5-(1H-indol-3-ylmethoxymethyl)-27-methoxy-23-methyl-2,4,8-trioxa-19-azahexacyclo[20.6.2.13,7.116,19.012,17.025,29]dotriaconta-1(29),12(17),13,15,22(30),23,25,27-octaen-9-yne-21,31-dione?
The InChIKey is LQDCOZFGKWIEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N2O10/c1-21-13-23-14-25(48-2)15-31-34(23)36(45)33(21)30(43)18-42-17-28-22(7-5-10-27(28)39(42)47)8-6-12-50-38-35(44)32(52-40(51-31)37(38)46)20-49-19-24-16-41-29-11-4-3-9-26(24)29/h3-5,7,9-11,13-16,32,35,37-38,40-41,44-46H,8,17-20H2,1-2H3.
What are the key properties of 6,30,32-trihydroxy-5-(1H-indol-3-ylmethoxymethyl)-27-methoxy-23-methyl-2,4,8-trioxa-19-azahexacyclo[20.6.2.13,7.116,19.012,17.025,29]dotriaconta-1(29),12(17),13,15,22(30),23,25,27-octaen-9-yne-21,31-dione?
6,30,32-trihydroxy-5-(1H-indol-3-ylmethoxymethyl)-27-methoxy-23-methyl-2,4,8-trioxa-19-azahexacyclo[20.6.2.13,7.116,19.012,17.025,29]dotriaconta-1(29),12(17),13,15,22(30),23,25,27-octaen-9-yne-21,31-dione has a molecular weight of 704.73 g/mol, XLogP of 4.13, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6,30,32-trihydroxy-5-(1H-indol-3-ylmethoxymethyl)-27-methoxy-23-methyl-2,4,8-trioxa-19-azahexacyclo[20.6.2.13,7.116,19.012,17.025,29]dotriaconta-1(29),12(17),13,15,22(30),23,25,27-octaen-9-yne-21,31-dione is sourced from PubChem (CID 163030764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).