23-cyclopentyl-6,30,32-trihydroxy-27-methoxy-5-[(4-oxoindol-1-ium-3-yl)methoxymethyl]-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

C44H41N2O11+ — CID 163046604

IUPAC23-cyclopentyl-6,30,32-trihydroxy-27-methoxy-5-[(4-oxoindol-1-ium-3-yl)methoxymethyl]-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(C4CCCC4)cc3c1)C(=O)CN1Cc3c(cccc3C1=O)CC#COC1C(O)C(COCC3=C4C(=O)C=CC=C4[NH+]=C3)OC(O2)C1O
InChIInChI=1S/C44H40N2O11/c1-53-27-15-25-16-29(23-7-2-3-8-23)38-33(48)20-46-19-30-24(9-4-11-28(30)43(46)52)10-6-14-55-42-39(49)35(57-44(41(42)51)56-34(17-27)37(25)40(38)50)22-54-21-26-18-45-31-12-5-13-32(47)36(26)31/h4-5,9,11-13,15-18,23,35,39,41-42,44,49-51H,2-3,7-8,10,19-22H2,1H3/p+1
InChIKeyXXIYGUPCNWVMRE-UHFFFAOYSA-O
MW773.81 g/mol
LogP2.28
Rot. Bonds6

About 23-cyclopentyl-6,30,32-trihydroxy-27-methoxy-5-[(4-oxoindol-1-ium-3-yl)methoxymethyl]-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

23-cyclopentyl-6,30,32-trihydroxy-27-methoxy-5-[(4-oxoindol-1-ium-3-yl)methoxymethyl]-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 163046604) has the molecular formula C44H41N2O11+ and a molecular weight of 773.81 g/mol. Its IUPAC name is 23-cyclopentyl-6,30,32-trihydroxy-27-methoxy-5-[(4-oxoindol-1-ium-3-yl)methoxymethyl]-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 Name23-cyclopentyl-6,30,32-trihydroxy-27-methoxy-5-[(4-oxoindol-1-ium-3-yl)methoxymethyl]-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 CID163046604
Molecular FormulaC44H41N2O11+
Molecular Weight773.81 g/mol
Exact Mass773.27
IUPAC Name23-cyclopentyl-6,30,32-trihydroxy-27-methoxy-5-[(4-oxoindol-1-ium-3-yl)methoxymethyl]-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(C4CCCC4)cc3c1)C(=O)CN1Cc3c(cccc3C1=O)CC#COC1C(O)C(COCC3=C4C(=O)C=CC=C4[NH+]=C3)OC(O2)C1O
InChIInChI=1S/C44H40N2O11/c1-53-27-15-25-16-29(23-7-2-3-8-23)38-33(48)20-46-19-30-24(9-4-11-28(30)43(46)52)10-6-14-55-42-39(49)35(57-44(41(42)51)56-34(17-27)37(25)40(38)50)22-54-21-26-18-45-31-12-5-13-32(47)36(26)31/h4-5,9,11-13,15-18,23,35,39,41-42,44,49-51H,2-3,7-8,10,19-22H2,1H3/p+1
InChIKeyXXIYGUPCNWVMRE-UHFFFAOYSA-O
XLogP2.28
TPSA175.26 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.81
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 23-cyclopentyl-6,30,32-trihydroxy-27-methoxy-5-[(4-oxoindol-1-ium-3-yl)methoxymethyl]-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 23-cyclopentyl-6,30,32-trihydroxy-27-methoxy-5-[(4-oxoindol-1-ium-3-yl)methoxymethyl]-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 23-cyclopentyl-6,30,32-trihydroxy-27-methoxy-5-[(4-oxoindol-1-ium-3-yl)methoxymethyl]-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 163046604) is 23-cyclopentyl-6,30,32-trihydroxy-27-methoxy-5-[(4-oxoindol-1-ium-3-yl)methoxymethyl]-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 23-cyclopentyl-6,30,32-trihydroxy-27-methoxy-5-[(4-oxoindol-1-ium-3-yl)methoxymethyl]-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 23-cyclopentyl-6,30,32-trihydroxy-27-methoxy-5-[(4-oxoindol-1-ium-3-yl)methoxymethyl]-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(C4CCCC4)cc3c1)C(=O)CN1Cc3c(cccc3C1=O)CC#COC1C(O)C(COCC3=C4C(=O)C=CC=C4[NH+]=C3)OC(O2)C1O.
What is the InChIKey of 23-cyclopentyl-6,30,32-trihydroxy-27-methoxy-5-[(4-oxoindol-1-ium-3-yl)methoxymethyl]-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 XXIYGUPCNWVMRE-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H40N2O11/c1-53-27-15-25-16-29(23-7-2-3-8-23)38-33(48)20-46-19-30-24(9-4-11-28(30)43(46)52)10-6-14-55-42-39(49)35(57-44(41(42)51)56-34(17-27)37(25)40(38)50)22-54-21-26-18-45-31-12-5-13-32(47)36(26)31/h4-5,9,11-13,15-18,23,35,39,41-42,44,49-51H,2-3,7-8,10,19-22H2,1H3/p+1.
What are the key properties of 23-cyclopentyl-6,30,32-trihydroxy-27-methoxy-5-[(4-oxoindol-1-ium-3-yl)methoxymethyl]-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?
23-cyclopentyl-6,30,32-trihydroxy-27-methoxy-5-[(4-oxoindol-1-ium-3-yl)methoxymethyl]-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 773.81 g/mol, XLogP of 2.28, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 23-cyclopentyl-6,30,32-trihydroxy-27-methoxy-5-[(4-oxoindol-1-ium-3-yl)methoxymethyl]-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 163046604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).