(1S,6E,9R,11R,12R,13S,16Z,19S,23R,25S,31S)-11-[(E)-1-[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R)-1,6-dihydroxy-3-methyl-9-trimethylsilylnona-2,4-dien-8-ynyl]-2,4-dihydroxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-12,31-dimethyl-21-methylidene-4,10,14,28,29,30-hexaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one

C53H72N2O13Si — CID 89173184

IUPAC(1S,6E,9R,11R,12R,13S,16Z,19S,23R,25S,31S)-11-[(E)-1-[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R)-1,6-dihydroxy-3-methyl-9-trimethylsilylnona-2,4-dien-8-ynyl]-2,4-dihydroxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-12,31-dimethyl-21-methylidene-4,10,14,28,29,30-hexaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one
SMILESC=C1C[C@@H]2C[C@@H]3CCO[C@@H](O3)c3coc(n3)/C=C/C[C@H]3O[C@@H](/C(C)=C/c4coc(C[C@]5(O)C[C@H](O)C[C@H]([C@H](O)/C=C(C)/C=C/[C@H](O)CC#C[Si](C)(C)C)O5)n4)[C@H](C)[C@@H](OC(=O)/C=C\C[C@@H](C1)O2)[C@H]3C
InChIInChI=1S/C53H72N2O13Si/c1-32(17-18-38(56)12-11-21-69(6,7)8)24-44(58)46-26-39(57)28-53(60,68-46)29-48-54-37(30-62-48)25-34(3)50-36(5)51-35(4)45(66-50)14-10-15-47-55-43(31-63-47)52-61-20-19-41(65-52)27-42-23-33(2)22-40(64-42)13-9-16-49(59)67-51/h9-10,15-18,24-25,30-31,35-36,38-42,44-46,50-52,56-58,60H,2,12-14,19-20,22-23,26-29H2,1,3-8H3/b15-10+,16-9-,18-17+,32-24+,34-25+/t35-,36-,38+,39+,40-,41-,42+,44+,45+,46+,50-,51-,52-,53-/m0/s1
InChIKeyLNDIUCUNOPHTSZ-BXLPVFPQSA-N
MW973.25 g/mol
LogP7.64
Rot. Bonds9

About (1S,6E,9R,11R,12R,13S,16Z,19S,23R,25S,31S)-11-[(E)-1-[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R)-1,6-dihydroxy-3-methyl-9-trimethylsilylnona-2,4-dien-8-ynyl]-2,4-dihydroxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-12,31-dimethyl-21-methylidene-4,10,14,28,29,30-hexaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one

(1S,6E,9R,11R,12R,13S,16Z,19S,23R,25S,31S)-11-[(E)-1-[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R)-1,6-dihydroxy-3-methyl-9-trimethylsilylnona-2,4-dien-8-ynyl]-2,4-dihydroxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-12,31-dimethyl-21-methylidene-4,10,14,28,29,30-hexaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one (PubChem CID 89173184) has the molecular formula C53H72N2O13Si and a molecular weight of 973.25 g/mol. Its IUPAC name is (1S,6E,9R,11R,12R,13S,16Z,19S,23R,25S,31S)-11-[(E)-1-[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R)-1,6-dihydroxy-3-methyl-9-trimethylsilylnona-2,4-dien-8-ynyl]-2,4-dihydroxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-12,31-dimethyl-21-methylidene-4,10,14,28,29,30-hexaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one.

Molecular Properties

Compound Name(1S,6E,9R,11R,12R,13S,16Z,19S,23R,25S,31S)-11-[(E)-1-[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R)-1,6-dihydroxy-3-methyl-9-trimethylsilylnona-2,4-dien-8-ynyl]-2,4-dihydroxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-12,31-dimethyl-21-methylidene-4,10,14,28,29,30-hexaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one
PubChem CID89173184
Molecular FormulaC53H72N2O13Si
Molecular Weight973.25 g/mol
Exact Mass972.48
IUPAC Name(1S,6E,9R,11R,12R,13S,16Z,19S,23R,25S,31S)-11-[(E)-1-[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R)-1,6-dihydroxy-3-methyl-9-trimethylsilylnona-2,4-dien-8-ynyl]-2,4-dihydroxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-12,31-dimethyl-21-methylidene-4,10,14,28,29,30-hexaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one
SMILESC=C1C[C@@H]2C[C@@H]3CCO[C@@H](O3)c3coc(n3)/C=C/C[C@H]3O[C@@H](/C(C)=C/c4coc(C[C@]5(O)C[C@H](O)C[C@H]([C@H](O)/C=C(C)/C=C/[C@H](O)CC#C[Si](C)(C)C)O5)n4)[C@H](C)[C@@H](OC(=O)/C=C\C[C@@H](C1)O2)[C@H]3C
InChIInChI=1S/C53H72N2O13Si/c1-32(17-18-38(56)12-11-21-69(6,7)8)24-44(58)46-26-39(57)28-53(60,68-46)29-48-54-37(30-62-48)25-34(3)50-36(5)51-35(4)45(66-50)14-10-15-47-55-43(31-63-47)52-61-20-19-41(65-52)27-42-23-33(2)22-40(64-42)13-9-16-49(59)67-51/h9-10,15-18,24-25,30-31,35-36,38-42,44-46,50-52,56-58,60H,2,12-14,19-20,22-23,26-29H2,1,3-8H3/b15-10+,16-9-,18-17+,32-24+,34-25+/t35-,36-,38+,39+,40-,41-,42+,44+,45+,46+,50-,51-,52-,53-/m0/s1
InChIKeyLNDIUCUNOPHTSZ-BXLPVFPQSA-N
XLogP7.64
TPSA205.43 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500973.25
LogP ≤ 57.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (1S,6E,9R,11R,12R,13S,16Z,19S,23R,25S,31S)-11-[(E)-1-[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R)-1,6-dihydroxy-3-methyl-9-trimethylsilylnona-2,4-dien-8-ynyl]-2,4-dihydroxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-12,31-dimethyl-21-methylidene-4,10,14,28,29,30-hexaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,6E,9R,11R,12R,13S,16Z,19S,23R,25S,31S)-11-[(E)-1-[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R)-1,6-dihydroxy-3-methyl-9-trimethylsilylnona-2,4-dien-8-ynyl]-2,4-dihydroxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-12,31-dimethyl-21-methylidene-4,10,14,28,29,30-hexaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one?
The IUPAC name of (1S,6E,9R,11R,12R,13S,16Z,19S,23R,25S,31S)-11-[(E)-1-[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R)-1,6-dihydroxy-3-methyl-9-trimethylsilylnona-2,4-dien-8-ynyl]-2,4-dihydroxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-12,31-dimethyl-21-methylidene-4,10,14,28,29,30-hexaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one (CID 89173184) is (1S,6E,9R,11R,12R,13S,16Z,19S,23R,25S,31S)-11-[(E)-1-[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R)-1,6-dihydroxy-3-methyl-9-trimethylsilylnona-2,4-dien-8-ynyl]-2,4-dihydroxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-12,31-dimethyl-21-methylidene-4,10,14,28,29,30-hexaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one.
What is the SMILES notation for (1S,6E,9R,11R,12R,13S,16Z,19S,23R,25S,31S)-11-[(E)-1-[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R)-1,6-dihydroxy-3-methyl-9-trimethylsilylnona-2,4-dien-8-ynyl]-2,4-dihydroxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-12,31-dimethyl-21-methylidene-4,10,14,28,29,30-hexaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one?
The canonical SMILES for (1S,6E,9R,11R,12R,13S,16Z,19S,23R,25S,31S)-11-[(E)-1-[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R)-1,6-dihydroxy-3-methyl-9-trimethylsilylnona-2,4-dien-8-ynyl]-2,4-dihydroxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-12,31-dimethyl-21-methylidene-4,10,14,28,29,30-hexaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one is C=C1C[C@@H]2C[C@@H]3CCO[C@@H](O3)c3coc(n3)/C=C/C[C@H]3O[C@@H](/C(C)=C/c4coc(C[C@]5(O)C[C@H](O)C[C@H]([C@H](O)/C=C(C)/C=C/[C@H](O)CC#C[Si](C)(C)C)O5)n4)[C@H](C)[C@@H](OC(=O)/C=C\C[C@@H](C1)O2)[C@H]3C.
What is the InChIKey of (1S,6E,9R,11R,12R,13S,16Z,19S,23R,25S,31S)-11-[(E)-1-[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R)-1,6-dihydroxy-3-methyl-9-trimethylsilylnona-2,4-dien-8-ynyl]-2,4-dihydroxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-12,31-dimethyl-21-methylidene-4,10,14,28,29,30-hexaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one?
The InChIKey is LNDIUCUNOPHTSZ-BXLPVFPQSA-N. The full InChI is InChI=1S/C53H72N2O13Si/c1-32(17-18-38(56)12-11-21-69(6,7)8)24-44(58)46-26-39(57)28-53(60,68-46)29-48-54-37(30-62-48)25-34(3)50-36(5)51-35(4)45(66-50)14-10-15-47-55-43(31-63-47)52-61-20-19-41(65-52)27-42-23-33(2)22-40(64-42)13-9-16-49(59)67-51/h9-10,15-18,24-25,30-31,35-36,38-42,44-46,50-52,56-58,60H,2,12-14,19-20,22-23,26-29H2,1,3-8H3/b15-10+,16-9-,18-17+,32-24+,34-25+/t35-,36-,38+,39+,40-,41-,42+,44+,45+,46+,50-,51-,52-,53-/m0/s1.
What are the key properties of (1S,6E,9R,11R,12R,13S,16Z,19S,23R,25S,31S)-11-[(E)-1-[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R)-1,6-dihydroxy-3-methyl-9-trimethylsilylnona-2,4-dien-8-ynyl]-2,4-dihydroxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-12,31-dimethyl-21-methylidene-4,10,14,28,29,30-hexaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one?
(1S,6E,9R,11R,12R,13S,16Z,19S,23R,25S,31S)-11-[(E)-1-[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R)-1,6-dihydroxy-3-methyl-9-trimethylsilylnona-2,4-dien-8-ynyl]-2,4-dihydroxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-12,31-dimethyl-21-methylidene-4,10,14,28,29,30-hexaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one has a molecular weight of 973.25 g/mol, XLogP of 7.64, 9 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6E,9R,11R,12R,13S,16Z,19S,23R,25S,31S)-11-[(E)-1-[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R)-1,6-dihydroxy-3-methyl-9-trimethylsilylnona-2,4-dien-8-ynyl]-2,4-dihydroxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-12,31-dimethyl-21-methylidene-4,10,14,28,29,30-hexaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one is sourced from PubChem (CID 89173184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).