methyl (1R,3R,7R,12S,15S,16R,17R,18S,20E)-12-(3,4-dihydroxyphenyl)-20-ethylidene-16,17,18-trihydroxy-9-oxo-2,4,10,13,19-pentaoxatricyclo[13.3.1.13,7]icos-5-ene-6-carboxylate

C25H30O13 — CID 21159165

IUPACmethyl (1R,3R,7R,12S,15S,16R,17R,18S,20E)-12-(3,4-dihydroxyphenyl)-20-ethylidene-16,17,18-trihydroxy-9-oxo-2,4,10,13,19-pentaoxatricyclo[13.3.1.13,7]icos-5-ene-6-carboxylate
SMILESC/C=C1/[C@@H]2OC=C(C(=O)OC)[C@@H]1CC(=O)OC[C@H](c1ccc(O)c(O)c1)OC[C@@H]1O[C@H](O2)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C25H30O13/c1-3-12-13-7-19(28)35-9-17(11-4-5-15(26)16(27)6-11)34-10-18-20(29)21(30)22(31)25(37-18)38-24(12)36-8-14(13)23(32)33-2/h3-6,8,13,17-18,20-22,24-27,29-31H,7,9-10H2,1-2H3/b12-3+/t13-,17-,18+,20+,21-,22+,24-,25-/m1/s1
InChIKeyQVUZRUJONIJRDT-JAZMEUBASA-N
MW538.50 g/mol
LogP-0.10
Rot. Bonds2

About methyl (1R,3R,7R,12S,15S,16R,17R,18S,20E)-12-(3,4-dihydroxyphenyl)-20-ethylidene-16,17,18-trihydroxy-9-oxo-2,4,10,13,19-pentaoxatricyclo[13.3.1.13,7]icos-5-ene-6-carboxylate

methyl (1R,3R,7R,12S,15S,16R,17R,18S,20E)-12-(3,4-dihydroxyphenyl)-20-ethylidene-16,17,18-trihydroxy-9-oxo-2,4,10,13,19-pentaoxatricyclo[13.3.1.13,7]icos-5-ene-6-carboxylate (PubChem CID 21159165) has the molecular formula C25H30O13 and a molecular weight of 538.50 g/mol. Its IUPAC name is methyl (1R,3R,7R,12S,15S,16R,17R,18S,20E)-12-(3,4-dihydroxyphenyl)-20-ethylidene-16,17,18-trihydroxy-9-oxo-2,4,10,13,19-pentaoxatricyclo[13.3.1.13,7]icos-5-ene-6-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3R,7R,12S,15S,16R,17R,18S,20E)-12-(3,4-dihydroxyphenyl)-20-ethylidene-16,17,18-trihydroxy-9-oxo-2,4,10,13,19-pentaoxatricyclo[13.3.1.13,7]icos-5-ene-6-carboxylate
PubChem CID21159165
Molecular FormulaC25H30O13
Molecular Weight538.50 g/mol
Exact Mass538.17
IUPAC Namemethyl (1R,3R,7R,12S,15S,16R,17R,18S,20E)-12-(3,4-dihydroxyphenyl)-20-ethylidene-16,17,18-trihydroxy-9-oxo-2,4,10,13,19-pentaoxatricyclo[13.3.1.13,7]icos-5-ene-6-carboxylate
SMILESC/C=C1/[C@@H]2OC=C(C(=O)OC)[C@@H]1CC(=O)OC[C@H](c1ccc(O)c(O)c1)OC[C@@H]1O[C@H](O2)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C25H30O13/c1-3-12-13-7-19(28)35-9-17(11-4-5-15(26)16(27)6-11)34-10-18-20(29)21(30)22(31)25(37-18)38-24(12)36-8-14(13)23(32)33-2/h3-6,8,13,17-18,20-22,24-27,29-31H,7,9-10H2,1-2H3/b12-3+/t13-,17-,18+,20+,21-,22+,24-,25-/m1/s1
InChIKeyQVUZRUJONIJRDT-JAZMEUBASA-N
XLogP-0.10
TPSA190.67 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.50
LogP ≤ 5-0.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1R,3R,7R,12S,15S,16R,17R,18S,20E)-12-(3,4-dihydroxyphenyl)-20-ethylidene-16,17,18-trihydroxy-9-oxo-2,4,10,13,19-pentaoxatricyclo[13.3.1.13,7]icos-5-ene-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,3R,7R,12S,15S,16R,17R,18S,20E)-12-(3,4-dihydroxyphenyl)-20-ethylidene-16,17,18-trihydroxy-9-oxo-2,4,10,13,19-pentaoxatricyclo[13.3.1.13,7]icos-5-ene-6-carboxylate?
The IUPAC name of methyl (1R,3R,7R,12S,15S,16R,17R,18S,20E)-12-(3,4-dihydroxyphenyl)-20-ethylidene-16,17,18-trihydroxy-9-oxo-2,4,10,13,19-pentaoxatricyclo[13.3.1.13,7]icos-5-ene-6-carboxylate (CID 21159165) is methyl (1R,3R,7R,12S,15S,16R,17R,18S,20E)-12-(3,4-dihydroxyphenyl)-20-ethylidene-16,17,18-trihydroxy-9-oxo-2,4,10,13,19-pentaoxatricyclo[13.3.1.13,7]icos-5-ene-6-carboxylate.
What is the SMILES notation for methyl (1R,3R,7R,12S,15S,16R,17R,18S,20E)-12-(3,4-dihydroxyphenyl)-20-ethylidene-16,17,18-trihydroxy-9-oxo-2,4,10,13,19-pentaoxatricyclo[13.3.1.13,7]icos-5-ene-6-carboxylate?
The canonical SMILES for methyl (1R,3R,7R,12S,15S,16R,17R,18S,20E)-12-(3,4-dihydroxyphenyl)-20-ethylidene-16,17,18-trihydroxy-9-oxo-2,4,10,13,19-pentaoxatricyclo[13.3.1.13,7]icos-5-ene-6-carboxylate is C/C=C1/[C@@H]2OC=C(C(=O)OC)[C@@H]1CC(=O)OC[C@H](c1ccc(O)c(O)c1)OC[C@@H]1O[C@H](O2)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of methyl (1R,3R,7R,12S,15S,16R,17R,18S,20E)-12-(3,4-dihydroxyphenyl)-20-ethylidene-16,17,18-trihydroxy-9-oxo-2,4,10,13,19-pentaoxatricyclo[13.3.1.13,7]icos-5-ene-6-carboxylate?
The InChIKey is QVUZRUJONIJRDT-JAZMEUBASA-N. The full InChI is InChI=1S/C25H30O13/c1-3-12-13-7-19(28)35-9-17(11-4-5-15(26)16(27)6-11)34-10-18-20(29)21(30)22(31)25(37-18)38-24(12)36-8-14(13)23(32)33-2/h3-6,8,13,17-18,20-22,24-27,29-31H,7,9-10H2,1-2H3/b12-3+/t13-,17-,18+,20+,21-,22+,24-,25-/m1/s1.
What are the key properties of methyl (1R,3R,7R,12S,15S,16R,17R,18S,20E)-12-(3,4-dihydroxyphenyl)-20-ethylidene-16,17,18-trihydroxy-9-oxo-2,4,10,13,19-pentaoxatricyclo[13.3.1.13,7]icos-5-ene-6-carboxylate?
methyl (1R,3R,7R,12S,15S,16R,17R,18S,20E)-12-(3,4-dihydroxyphenyl)-20-ethylidene-16,17,18-trihydroxy-9-oxo-2,4,10,13,19-pentaoxatricyclo[13.3.1.13,7]icos-5-ene-6-carboxylate has a molecular weight of 538.50 g/mol, XLogP of -0.10, 2 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3R,7R,12S,15S,16R,17R,18S,20E)-12-(3,4-dihydroxyphenyl)-20-ethylidene-16,17,18-trihydroxy-9-oxo-2,4,10,13,19-pentaoxatricyclo[13.3.1.13,7]icos-5-ene-6-carboxylate is sourced from PubChem (CID 21159165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).