(4R)-4-[(E)-3-carboxybut-2-enyl]-14-hydroxy-6,6,18-trimethyl-21-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-12-oxo-2,5,19-trioxapentacyclo[11.8.0.03,7.03,11.015,20]henicosa-1(13),10,14,16,20-pentaene-4-carboxylic acid

C38H46O9 — CID 6857794

IUPAC(4R)-4-[(E)-3-carboxybut-2-enyl]-14-hydroxy-6,6,18-trimethyl-21-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-12-oxo-2,5,19-trioxapentacyclo[11.8.0.03,7.03,11.015,20]henicosa-1(13),10,14,16,20-pentaene-4-carboxylic acid
SMILESCC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)OC12C(=CCCC1C(C)(C)O[C@@]2(C/C=C(\C)C(=O)O)C(=O)O)C3=O
InChIInChI=1S/C38H46O9/c1-21(2)11-10-18-36(8)19-17-24-29(39)28-30(40)26-12-9-13-27-35(6,7)47-37(34(43)44,20-16-23(5)33(41)42)38(26,27)46-32(28)25(31(24)45-36)15-14-22(3)4/h11-12,14,16-17,19,27,39H,9-10,13,15,18,20H2,1-8H3,(H,41,42)(H,43,44)/b23-16+/t27?,36?,37-,38?/m0/s1
InChIKeyVDSCKSOYNLTQSY-VGJPRPLGSA-N
MW646.78 g/mol
LogP7.52
Rot. Bonds9

About (4R)-4-[(E)-3-carboxybut-2-enyl]-14-hydroxy-6,6,18-trimethyl-21-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-12-oxo-2,5,19-trioxapentacyclo[11.8.0.03,7.03,11.015,20]henicosa-1(13),10,14,16,20-pentaene-4-carboxylic acid

(4R)-4-[(E)-3-carboxybut-2-enyl]-14-hydroxy-6,6,18-trimethyl-21-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-12-oxo-2,5,19-trioxapentacyclo[11.8.0.03,7.03,11.015,20]henicosa-1(13),10,14,16,20-pentaene-4-carboxylic acid (PubChem CID 6857794) has the molecular formula C38H46O9 and a molecular weight of 646.78 g/mol. Its IUPAC name is (4R)-4-[(E)-3-carboxybut-2-enyl]-14-hydroxy-6,6,18-trimethyl-21-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-12-oxo-2,5,19-trioxapentacyclo[11.8.0.03,7.03,11.015,20]henicosa-1(13),10,14,16,20-pentaene-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-4-[(E)-3-carboxybut-2-enyl]-14-hydroxy-6,6,18-trimethyl-21-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-12-oxo-2,5,19-trioxapentacyclo[11.8.0.03,7.03,11.015,20]henicosa-1(13),10,14,16,20-pentaene-4-carboxylic acid
PubChem CID6857794
Molecular FormulaC38H46O9
Molecular Weight646.78 g/mol
Exact Mass646.31
IUPAC Name(4R)-4-[(E)-3-carboxybut-2-enyl]-14-hydroxy-6,6,18-trimethyl-21-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-12-oxo-2,5,19-trioxapentacyclo[11.8.0.03,7.03,11.015,20]henicosa-1(13),10,14,16,20-pentaene-4-carboxylic acid
SMILESCC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)OC12C(=CCCC1C(C)(C)O[C@@]2(C/C=C(\C)C(=O)O)C(=O)O)C3=O
InChIInChI=1S/C38H46O9/c1-21(2)11-10-18-36(8)19-17-24-29(39)28-30(40)26-12-9-13-27-35(6,7)47-37(34(43)44,20-16-23(5)33(41)42)38(26,27)46-32(28)25(31(24)45-36)15-14-22(3)4/h11-12,14,16-17,19,27,39H,9-10,13,15,18,20H2,1-8H3,(H,41,42)(H,43,44)/b23-16+/t27?,36?,37-,38?/m0/s1
InChIKeyVDSCKSOYNLTQSY-VGJPRPLGSA-N
XLogP7.52
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.78
LogP ≤ 57.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4R)-4-[(E)-3-carboxybut-2-enyl]-14-hydroxy-6,6,18-trimethyl-21-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-12-oxo-2,5,19-trioxapentacyclo[11.8.0.03,7.03,11.015,20]henicosa-1(13),10,14,16,20-pentaene-4-carboxylic acid with MolForge

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Related Compounds

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CID 11599836

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(E)-3-carboxybut-2-enyl]-14-hydroxy-6,6,18-trimethyl-21-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-12-oxo-2,5,19-trioxapentacyclo[11.8.0.03,7.03,11.015,20]henicosa-1(13),10,14,16,20-pentaene-4-carboxylic acid?
The IUPAC name of (4R)-4-[(E)-3-carboxybut-2-enyl]-14-hydroxy-6,6,18-trimethyl-21-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-12-oxo-2,5,19-trioxapentacyclo[11.8.0.03,7.03,11.015,20]henicosa-1(13),10,14,16,20-pentaene-4-carboxylic acid (CID 6857794) is (4R)-4-[(E)-3-carboxybut-2-enyl]-14-hydroxy-6,6,18-trimethyl-21-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-12-oxo-2,5,19-trioxapentacyclo[11.8.0.03,7.03,11.015,20]henicosa-1(13),10,14,16,20-pentaene-4-carboxylic acid.
What is the SMILES notation for (4R)-4-[(E)-3-carboxybut-2-enyl]-14-hydroxy-6,6,18-trimethyl-21-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-12-oxo-2,5,19-trioxapentacyclo[11.8.0.03,7.03,11.015,20]henicosa-1(13),10,14,16,20-pentaene-4-carboxylic acid?
The canonical SMILES for (4R)-4-[(E)-3-carboxybut-2-enyl]-14-hydroxy-6,6,18-trimethyl-21-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-12-oxo-2,5,19-trioxapentacyclo[11.8.0.03,7.03,11.015,20]henicosa-1(13),10,14,16,20-pentaene-4-carboxylic acid is CC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)OC12C(=CCCC1C(C)(C)O[C@@]2(C/C=C(\C)C(=O)O)C(=O)O)C3=O.
What is the InChIKey of (4R)-4-[(E)-3-carboxybut-2-enyl]-14-hydroxy-6,6,18-trimethyl-21-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-12-oxo-2,5,19-trioxapentacyclo[11.8.0.03,7.03,11.015,20]henicosa-1(13),10,14,16,20-pentaene-4-carboxylic acid?
The InChIKey is VDSCKSOYNLTQSY-VGJPRPLGSA-N. The full InChI is InChI=1S/C38H46O9/c1-21(2)11-10-18-36(8)19-17-24-29(39)28-30(40)26-12-9-13-27-35(6,7)47-37(34(43)44,20-16-23(5)33(41)42)38(26,27)46-32(28)25(31(24)45-36)15-14-22(3)4/h11-12,14,16-17,19,27,39H,9-10,13,15,18,20H2,1-8H3,(H,41,42)(H,43,44)/b23-16+/t27?,36?,37-,38?/m0/s1.
What are the key properties of (4R)-4-[(E)-3-carboxybut-2-enyl]-14-hydroxy-6,6,18-trimethyl-21-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-12-oxo-2,5,19-trioxapentacyclo[11.8.0.03,7.03,11.015,20]henicosa-1(13),10,14,16,20-pentaene-4-carboxylic acid?
(4R)-4-[(E)-3-carboxybut-2-enyl]-14-hydroxy-6,6,18-trimethyl-21-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-12-oxo-2,5,19-trioxapentacyclo[11.8.0.03,7.03,11.015,20]henicosa-1(13),10,14,16,20-pentaene-4-carboxylic acid has a molecular weight of 646.78 g/mol, XLogP of 7.52, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(E)-3-carboxybut-2-enyl]-14-hydroxy-6,6,18-trimethyl-21-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-12-oxo-2,5,19-trioxapentacyclo[11.8.0.03,7.03,11.015,20]henicosa-1(13),10,14,16,20-pentaene-4-carboxylic acid is sourced from PubChem (CID 6857794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).