(E)-3-[(23S)-23-(carboxymethyl)-5,10,16-trihydroxy-3,14,21-trioxo-22-oxapentacyclo[11.11.0.02,11.04,9.015,20]tetracosa-1,4(9),5,7,10,12,15(20),16,18-nonaen-12-yl]prop-2-enoic acid

C28H18O11 — CID 137082960

IUPAC(E)-3-[(23S)-23-(carboxymethyl)-5,10,16-trihydroxy-3,14,21-trioxo-22-oxapentacyclo[11.11.0.02,11.04,9.015,20]tetracosa-1,4(9),5,7,10,12,15(20),16,18-nonaen-12-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/C1=C2C(=O)c3c(O)cccc3C(=O)O[C@H](CC(=O)O)CC2=C2C(=O)c3c(O)cccc3C(O)=C12
InChIInChI=1S/C28H18O11/c29-16-5-1-3-13-21(16)27(37)24-15-9-11(10-19(33)34)39-28(38)14-4-2-6-17(30)22(14)26(36)20(15)12(7-8-18(31)32)23(24)25(13)35/h1-8,11,29-30,35H,9-10H2,(H,31,32)(H,33,34)/b8-7+/t11-/m0/s1
InChIKeyJNWUGROUDUEWKV-AEZGRPFRSA-N
MW530.44 g/mol
LogP3.10
Rot. Bonds4

About (E)-3-[(23S)-23-(carboxymethyl)-5,10,16-trihydroxy-3,14,21-trioxo-22-oxapentacyclo[11.11.0.02,11.04,9.015,20]tetracosa-1,4(9),5,7,10,12,15(20),16,18-nonaen-12-yl]prop-2-enoic acid

(E)-3-[(23S)-23-(carboxymethyl)-5,10,16-trihydroxy-3,14,21-trioxo-22-oxapentacyclo[11.11.0.02,11.04,9.015,20]tetracosa-1,4(9),5,7,10,12,15(20),16,18-nonaen-12-yl]prop-2-enoic acid (PubChem CID 137082960) has the molecular formula C28H18O11 and a molecular weight of 530.44 g/mol. Its IUPAC name is (E)-3-[(23S)-23-(carboxymethyl)-5,10,16-trihydroxy-3,14,21-trioxo-22-oxapentacyclo[11.11.0.02,11.04,9.015,20]tetracosa-1,4(9),5,7,10,12,15(20),16,18-nonaen-12-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(23S)-23-(carboxymethyl)-5,10,16-trihydroxy-3,14,21-trioxo-22-oxapentacyclo[11.11.0.02,11.04,9.015,20]tetracosa-1,4(9),5,7,10,12,15(20),16,18-nonaen-12-yl]prop-2-enoic acid
PubChem CID137082960
Molecular FormulaC28H18O11
Molecular Weight530.44 g/mol
Exact Mass530.08
IUPAC Name(E)-3-[(23S)-23-(carboxymethyl)-5,10,16-trihydroxy-3,14,21-trioxo-22-oxapentacyclo[11.11.0.02,11.04,9.015,20]tetracosa-1,4(9),5,7,10,12,15(20),16,18-nonaen-12-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/C1=C2C(=O)c3c(O)cccc3C(=O)O[C@H](CC(=O)O)CC2=C2C(=O)c3c(O)cccc3C(O)=C12
InChIInChI=1S/C28H18O11/c29-16-5-1-3-13-21(16)27(37)24-15-9-11(10-19(33)34)39-28(38)14-4-2-6-17(30)22(14)26(36)20(15)12(7-8-18(31)32)23(24)25(13)35/h1-8,11,29-30,35H,9-10H2,(H,31,32)(H,33,34)/b8-7+/t11-/m0/s1
InChIKeyJNWUGROUDUEWKV-AEZGRPFRSA-N
XLogP3.10
TPSA195.73 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.44
LogP ≤ 53.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (E)-3-[(23S)-23-(carboxymethyl)-5,10,16-trihydroxy-3,14,21-trioxo-22-oxapentacyclo[11.11.0.02,11.04,9.015,20]tetracosa-1,4(9),5,7,10,12,15(20),16,18-nonaen-12-yl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(23S)-23-(carboxymethyl)-5,10,16-trihydroxy-3,14,21-trioxo-22-oxapentacyclo[11.11.0.02,11.04,9.015,20]tetracosa-1,4(9),5,7,10,12,15(20),16,18-nonaen-12-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[(23S)-23-(carboxymethyl)-5,10,16-trihydroxy-3,14,21-trioxo-22-oxapentacyclo[11.11.0.02,11.04,9.015,20]tetracosa-1,4(9),5,7,10,12,15(20),16,18-nonaen-12-yl]prop-2-enoic acid (CID 137082960) is (E)-3-[(23S)-23-(carboxymethyl)-5,10,16-trihydroxy-3,14,21-trioxo-22-oxapentacyclo[11.11.0.02,11.04,9.015,20]tetracosa-1,4(9),5,7,10,12,15(20),16,18-nonaen-12-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[(23S)-23-(carboxymethyl)-5,10,16-trihydroxy-3,14,21-trioxo-22-oxapentacyclo[11.11.0.02,11.04,9.015,20]tetracosa-1,4(9),5,7,10,12,15(20),16,18-nonaen-12-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[(23S)-23-(carboxymethyl)-5,10,16-trihydroxy-3,14,21-trioxo-22-oxapentacyclo[11.11.0.02,11.04,9.015,20]tetracosa-1,4(9),5,7,10,12,15(20),16,18-nonaen-12-yl]prop-2-enoic acid is O=C(O)/C=C/C1=C2C(=O)c3c(O)cccc3C(=O)O[C@H](CC(=O)O)CC2=C2C(=O)c3c(O)cccc3C(O)=C12.
What is the InChIKey of (E)-3-[(23S)-23-(carboxymethyl)-5,10,16-trihydroxy-3,14,21-trioxo-22-oxapentacyclo[11.11.0.02,11.04,9.015,20]tetracosa-1,4(9),5,7,10,12,15(20),16,18-nonaen-12-yl]prop-2-enoic acid?
The InChIKey is JNWUGROUDUEWKV-AEZGRPFRSA-N. The full InChI is InChI=1S/C28H18O11/c29-16-5-1-3-13-21(16)27(37)24-15-9-11(10-19(33)34)39-28(38)14-4-2-6-17(30)22(14)26(36)20(15)12(7-8-18(31)32)23(24)25(13)35/h1-8,11,29-30,35H,9-10H2,(H,31,32)(H,33,34)/b8-7+/t11-/m0/s1.
What are the key properties of (E)-3-[(23S)-23-(carboxymethyl)-5,10,16-trihydroxy-3,14,21-trioxo-22-oxapentacyclo[11.11.0.02,11.04,9.015,20]tetracosa-1,4(9),5,7,10,12,15(20),16,18-nonaen-12-yl]prop-2-enoic acid?
(E)-3-[(23S)-23-(carboxymethyl)-5,10,16-trihydroxy-3,14,21-trioxo-22-oxapentacyclo[11.11.0.02,11.04,9.015,20]tetracosa-1,4(9),5,7,10,12,15(20),16,18-nonaen-12-yl]prop-2-enoic acid has a molecular weight of 530.44 g/mol, XLogP of 3.10, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(23S)-23-(carboxymethyl)-5,10,16-trihydroxy-3,14,21-trioxo-22-oxapentacyclo[11.11.0.02,11.04,9.015,20]tetracosa-1,4(9),5,7,10,12,15(20),16,18-nonaen-12-yl]prop-2-enoic acid is sourced from PubChem (CID 137082960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).