[(Z)-1-hydroxy-4-[(2S,8R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-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 88870747

IUPAC[(Z)-1-hydroxy-4-[(2S,8R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-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=C(C)C)c2O1)O[C@]12C(=CC4CC1C(C)(C)OC2(C/C=C(/CO)OC=O)C4=O)C3=O
InChIInChI=1S/C38H44O9/c1-21(2)9-8-14-36(7)15-13-25-30(41)29-31(42)27-17-23-18-28-35(5,6)47-37(34(23)43,16-12-24(19-39)44-20-40)38(27,28)46-33(29)26(32(25)45-36)11-10-22(3)4/h9-10,12-13,15,17,20,23,28,39,41H,8,11,14,16,18-19H2,1-7H3/b24-12-/t23?,28?,36-,37?,38-/m1/s1
InChIKeyIWZRSTDKYHZSQF-SAJNXLGZSA-N
MW644.76 g/mol
LogP6.26
Rot. Bonds10

About [(Z)-1-hydroxy-4-[(2S,8R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-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)-1-hydroxy-4-[(2S,8R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-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 88870747) has the molecular formula C38H44O9 and a molecular weight of 644.76 g/mol. Its IUPAC name is [(Z)-1-hydroxy-4-[(2S,8R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-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)-1-hydroxy-4-[(2S,8R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-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 CID88870747
Molecular FormulaC38H44O9
Molecular Weight644.76 g/mol
Exact Mass644.30
IUPAC Name[(Z)-1-hydroxy-4-[(2S,8R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-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=C(C)C)c2O1)O[C@]12C(=CC4CC1C(C)(C)OC2(C/C=C(/CO)OC=O)C4=O)C3=O
InChIInChI=1S/C38H44O9/c1-21(2)9-8-14-36(7)15-13-25-30(41)29-31(42)27-17-23-18-28-35(5,6)47-37(34(23)43,16-12-24(19-39)44-20-40)38(27,28)46-33(29)26(32(25)45-36)11-10-22(3)4/h9-10,12-13,15,17,20,23,28,39,41H,8,11,14,16,18-19H2,1-7H3/b24-12-/t23?,28?,36-,37?,38-/m1/s1
InChIKeyIWZRSTDKYHZSQF-SAJNXLGZSA-N
XLogP6.26
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.76
LogP ≤ 56.26
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-1-hydroxy-4-[(2S,8R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-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)-1-hydroxy-4-[(2S,8R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-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 88870747) is [(Z)-1-hydroxy-4-[(2S,8R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-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)-1-hydroxy-4-[(2S,8R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-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)-1-hydroxy-4-[(2S,8R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-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=C(C)C)c2O1)O[C@]12C(=CC4CC1C(C)(C)OC2(C/C=C(/CO)OC=O)C4=O)C3=O.
What is the InChIKey of [(Z)-1-hydroxy-4-[(2S,8R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-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 IWZRSTDKYHZSQF-SAJNXLGZSA-N. The full InChI is InChI=1S/C38H44O9/c1-21(2)9-8-14-36(7)15-13-25-30(41)29-31(42)27-17-23-18-28-35(5,6)47-37(34(23)43,16-12-24(19-39)44-20-40)38(27,28)46-33(29)26(32(25)45-36)11-10-22(3)4/h9-10,12-13,15,17,20,23,28,39,41H,8,11,14,16,18-19H2,1-7H3/b24-12-/t23?,28?,36-,37?,38-/m1/s1.
What are the key properties of [(Z)-1-hydroxy-4-[(2S,8R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-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)-1-hydroxy-4-[(2S,8R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-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 6.26, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-hydroxy-4-[(2S,8R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-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 88870747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).