[(Z)-4-[(2S,8S,17S)-5-(2,3-dihydroxy-3-methylbutyl)-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

C38H46O10 — CID 88870693

IUPAC[(Z)-4-[(2S,8S,17S)-5-(2,3-dihydroxy-3-methylbutyl)-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(CC(O)C(C)(C)O)c2O1)O[C@]12C(=C[C@@H]4CC1C(C)(C)OC2(C/C=C(/C)OC=O)C4=O)C3=O
InChIInChI=1S/C38H46O10/c1-20(2)10-9-13-36(8)14-12-23-29(41)28-30(42)25-16-22-17-26-35(6,7)48-37(33(22)43,15-11-21(3)45-19-39)38(25,26)47-32(28)24(31(23)46-36)18-27(40)34(4,5)44/h10-12,14,16,19,22,26-27,40-41,44H,9,13,15,17-18H2,1-8H3/b21-11-/t22-,26?,27?,36+,37?,38-/m1/s1
InChIKeyDUZIVTBZXZNFKW-HAAYKULCSA-N
MW662.78 g/mol
LogP5.45
Rot. Bonds10

About [(Z)-4-[(2S,8S,17S)-5-(2,3-dihydroxy-3-methylbutyl)-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,8S,17S)-5-(2,3-dihydroxy-3-methylbutyl)-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 88870693) has the molecular formula C38H46O10 and a molecular weight of 662.78 g/mol. Its IUPAC name is [(Z)-4-[(2S,8S,17S)-5-(2,3-dihydroxy-3-methylbutyl)-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,8S,17S)-5-(2,3-dihydroxy-3-methylbutyl)-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 CID88870693
Molecular FormulaC38H46O10
Molecular Weight662.78 g/mol
Exact Mass662.31
IUPAC Name[(Z)-4-[(2S,8S,17S)-5-(2,3-dihydroxy-3-methylbutyl)-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(CC(O)C(C)(C)O)c2O1)O[C@]12C(=C[C@@H]4CC1C(C)(C)OC2(C/C=C(/C)OC=O)C4=O)C3=O
InChIInChI=1S/C38H46O10/c1-20(2)10-9-13-36(8)14-12-23-29(41)28-30(42)25-16-22-17-26-35(6,7)48-37(33(22)43,15-11-21(3)45-19-39)38(25,26)47-32(28)24(31(23)46-36)18-27(40)34(4,5)44/h10-12,14,16,19,22,26-27,40-41,44H,9,13,15,17-18H2,1-8H3/b21-11-/t22-,26?,27?,36+,37?,38-/m1/s1
InChIKeyDUZIVTBZXZNFKW-HAAYKULCSA-N
XLogP5.45
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.78
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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'}

Analyze [(Z)-4-[(2S,8S,17S)-5-(2,3-dihydroxy-3-methylbutyl)-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,8S,17S)-5-(2,3-dihydroxy-3-methylbutyl)-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,8S,17S)-5-(2,3-dihydroxy-3-methylbutyl)-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 88870693) is [(Z)-4-[(2S,8S,17S)-5-(2,3-dihydroxy-3-methylbutyl)-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,8S,17S)-5-(2,3-dihydroxy-3-methylbutyl)-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,8S,17S)-5-(2,3-dihydroxy-3-methylbutyl)-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(CC(O)C(C)(C)O)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,8S,17S)-5-(2,3-dihydroxy-3-methylbutyl)-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 DUZIVTBZXZNFKW-HAAYKULCSA-N. The full InChI is InChI=1S/C38H46O10/c1-20(2)10-9-13-36(8)14-12-23-29(41)28-30(42)25-16-22-17-26-35(6,7)48-37(33(22)43,15-11-21(3)45-19-39)38(25,26)47-32(28)24(31(23)46-36)18-27(40)34(4,5)44/h10-12,14,16,19,22,26-27,40-41,44H,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,8S,17S)-5-(2,3-dihydroxy-3-methylbutyl)-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,8S,17S)-5-(2,3-dihydroxy-3-methylbutyl)-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 662.78 g/mol, XLogP of 5.45, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-[(2S,8S,17S)-5-(2,3-dihydroxy-3-methylbutyl)-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 88870693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).