[(Z)-4-[(2S,8R,17S)-5-[(3,3-dimethyloxiran-2-yl)methyl]-12-hydroxy-8,21,21-trimethyl-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]but-2-en-2-yl] formate

C38H44O9 — CID 88870694

IUPAC[(Z)-4-[(2S,8R,17S)-5-[(3,3-dimethyloxiran-2-yl)methyl]-12-hydroxy-8,21,21-trimethyl-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]but-2-en-2-yl] formate
SMILESCC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC4OC4(C)C)c2O1)O[C@]12C(=C[C@@H]4CC1C(C)(C)OC2(C/C=C(/C)OC=O)C4=O)C3=O
InChIInChI=1S/C38H44O9/c1-20(2)10-9-13-36(8)14-12-23-29(40)28-30(41)25-16-22-17-26-34(4,5)47-37(33(22)42,15-11-21(3)43-19-39)38(25,26)46-32(28)24(31(23)45-36)18-27-35(6,7)44-27/h10-12,14,16,19,22,26-27,40H,9,13,15,17-18H2,1-8H3/b21-11-/t22-,26?,27?,36-,37?,38-/m1/s1
InChIKeyFMCZWXSKQSSEHP-DJXAADCISA-N
MW644.76 g/mol
LogP6.50
Rot. Bonds9

About [(Z)-4-[(2S,8R,17S)-5-[(3,3-dimethyloxiran-2-yl)methyl]-12-hydroxy-8,21,21-trimethyl-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]but-2-en-2-yl] formate

[(Z)-4-[(2S,8R,17S)-5-[(3,3-dimethyloxiran-2-yl)methyl]-12-hydroxy-8,21,21-trimethyl-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]but-2-en-2-yl] formate (PubChem CID 88870694) has the molecular formula C38H44O9 and a molecular weight of 644.76 g/mol. Its IUPAC name is [(Z)-4-[(2S,8R,17S)-5-[(3,3-dimethyloxiran-2-yl)methyl]-12-hydroxy-8,21,21-trimethyl-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]but-2-en-2-yl] formate.

Molecular Properties

Compound Name[(Z)-4-[(2S,8R,17S)-5-[(3,3-dimethyloxiran-2-yl)methyl]-12-hydroxy-8,21,21-trimethyl-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]but-2-en-2-yl] formate
PubChem CID88870694
Molecular FormulaC38H44O9
Molecular Weight644.76 g/mol
Exact Mass644.30
IUPAC Name[(Z)-4-[(2S,8R,17S)-5-[(3,3-dimethyloxiran-2-yl)methyl]-12-hydroxy-8,21,21-trimethyl-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]but-2-en-2-yl] formate
SMILESCC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC4OC4(C)C)c2O1)O[C@]12C(=C[C@@H]4CC1C(C)(C)OC2(C/C=C(/C)OC=O)C4=O)C3=O
InChIInChI=1S/C38H44O9/c1-20(2)10-9-13-36(8)14-12-23-29(40)28-30(41)25-16-22-17-26-34(4,5)47-37(33(22)42,15-11-21(3)43-19-39)38(25,26)46-32(28)24(31(23)45-36)18-27-35(6,7)44-27/h10-12,14,16,19,22,26-27,40H,9,13,15,17-18H2,1-8H3/b21-11-/t22-,26?,27?,36-,37?,38-/m1/s1
InChIKeyFMCZWXSKQSSEHP-DJXAADCISA-N
XLogP6.50
TPSA120.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.76
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(Z)-4-[(2S,8R,17S)-5-[(3,3-dimethyloxiran-2-yl)methyl]-12-hydroxy-8,21,21-trimethyl-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]but-2-en-2-yl] formate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(Z)-4-[(2S,8R,17S)-5-[(3,3-dimethyloxiran-2-yl)methyl]-12-hydroxy-8,21,21-trimethyl-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]but-2-en-2-yl] formate?
The IUPAC name of [(Z)-4-[(2S,8R,17S)-5-[(3,3-dimethyloxiran-2-yl)methyl]-12-hydroxy-8,21,21-trimethyl-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]but-2-en-2-yl] formate (CID 88870694) is [(Z)-4-[(2S,8R,17S)-5-[(3,3-dimethyloxiran-2-yl)methyl]-12-hydroxy-8,21,21-trimethyl-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]but-2-en-2-yl] formate.
What is the SMILES notation for [(Z)-4-[(2S,8R,17S)-5-[(3,3-dimethyloxiran-2-yl)methyl]-12-hydroxy-8,21,21-trimethyl-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]but-2-en-2-yl] formate?
The canonical SMILES for [(Z)-4-[(2S,8R,17S)-5-[(3,3-dimethyloxiran-2-yl)methyl]-12-hydroxy-8,21,21-trimethyl-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]but-2-en-2-yl] formate is CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC4OC4(C)C)c2O1)O[C@]12C(=C[C@@H]4CC1C(C)(C)OC2(C/C=C(/C)OC=O)C4=O)C3=O.
What is the InChIKey of [(Z)-4-[(2S,8R,17S)-5-[(3,3-dimethyloxiran-2-yl)methyl]-12-hydroxy-8,21,21-trimethyl-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]but-2-en-2-yl] formate?
The InChIKey is FMCZWXSKQSSEHP-DJXAADCISA-N. The full InChI is InChI=1S/C38H44O9/c1-20(2)10-9-13-36(8)14-12-23-29(40)28-30(41)25-16-22-17-26-34(4,5)47-37(33(22)42,15-11-21(3)43-19-39)38(25,26)46-32(28)24(31(23)45-36)18-27-35(6,7)44-27/h10-12,14,16,19,22,26-27,40H,9,13,15,17-18H2,1-8H3/b21-11-/t22-,26?,27?,36-,37?,38-/m1/s1.
What are the key properties of [(Z)-4-[(2S,8R,17S)-5-[(3,3-dimethyloxiran-2-yl)methyl]-12-hydroxy-8,21,21-trimethyl-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]but-2-en-2-yl] formate?
[(Z)-4-[(2S,8R,17S)-5-[(3,3-dimethyloxiran-2-yl)methyl]-12-hydroxy-8,21,21-trimethyl-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]but-2-en-2-yl] formate has a molecular weight of 644.76 g/mol, XLogP of 6.50, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-[(2S,8R,17S)-5-[(3,3-dimethyloxiran-2-yl)methyl]-12-hydroxy-8,21,21-trimethyl-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]but-2-en-2-yl] formate is sourced from PubChem (CID 88870694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).