methyl 2-[(7S,11S,13S,24R,26S)-19-acetyloxy-3,17,28-trihydroxy-13,26-dimethyl-5,9,15,30-tetraoxo-8,12,25-trioxaoctacyclo[17.11.1.02,18.04,16.06,14.07,11.020,29.022,27]hentriaconta-2(18),3,6(14),16,20(29),21,27-heptaen-24-yl]acetate

C35H30O14 — CID 10484629

IUPACmethyl 2-[(7S,11S,13S,24R,26S)-19-acetyloxy-3,17,28-trihydroxy-13,26-dimethyl-5,9,15,30-tetraoxo-8,12,25-trioxaoctacyclo[17.11.1.02,18.04,16.06,14.07,11.020,29.022,27]hentriaconta-2(18),3,6(14),16,20(29),21,27-heptaen-24-yl]acetate
SMILESCOC(=O)C[C@H]1Cc2cc3c(c(O)c2[C@H](C)O1)C(=O)C1CC3(OC(C)=O)c2c(O)c3c(c(O)c21)C(=O)C1=C(C3=O)[C@H](C)O[C@H]2CC(=O)O[C@@H]12
InChIInChI=1S/C35H30O14/c1-10-20-13(5-14(46-10)7-18(37)45-4)6-16-23(29(20)40)28(39)15-9-35(16,49-12(3)36)27-22(15)31(42)24-25(33(27)44)30(41)21-11(2)47-17-8-19(38)48-34(17)26(21)32(24)43/h6,10-11,14-15,17,34,40,42,44H,5,7-9H2,1-4H3/t10-,11-,14+,15?,17-,34+,35?/m0/s1
InChIKeyJEPYVCFAQGXHQY-BDQJQGPKSA-N
MW674.61 g/mol
LogP2.64
Rot. Bonds3

About methyl 2-[(7S,11S,13S,24R,26S)-19-acetyloxy-3,17,28-trihydroxy-13,26-dimethyl-5,9,15,30-tetraoxo-8,12,25-trioxaoctacyclo[17.11.1.02,18.04,16.06,14.07,11.020,29.022,27]hentriaconta-2(18),3,6(14),16,20(29),21,27-heptaen-24-yl]acetate

methyl 2-[(7S,11S,13S,24R,26S)-19-acetyloxy-3,17,28-trihydroxy-13,26-dimethyl-5,9,15,30-tetraoxo-8,12,25-trioxaoctacyclo[17.11.1.02,18.04,16.06,14.07,11.020,29.022,27]hentriaconta-2(18),3,6(14),16,20(29),21,27-heptaen-24-yl]acetate (PubChem CID 10484629) has the molecular formula C35H30O14 and a molecular weight of 674.61 g/mol. Its IUPAC name is methyl 2-[(7S,11S,13S,24R,26S)-19-acetyloxy-3,17,28-trihydroxy-13,26-dimethyl-5,9,15,30-tetraoxo-8,12,25-trioxaoctacyclo[17.11.1.02,18.04,16.06,14.07,11.020,29.022,27]hentriaconta-2(18),3,6(14),16,20(29),21,27-heptaen-24-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(7S,11S,13S,24R,26S)-19-acetyloxy-3,17,28-trihydroxy-13,26-dimethyl-5,9,15,30-tetraoxo-8,12,25-trioxaoctacyclo[17.11.1.02,18.04,16.06,14.07,11.020,29.022,27]hentriaconta-2(18),3,6(14),16,20(29),21,27-heptaen-24-yl]acetate
PubChem CID10484629
Molecular FormulaC35H30O14
Molecular Weight674.61 g/mol
Exact Mass674.16
IUPAC Namemethyl 2-[(7S,11S,13S,24R,26S)-19-acetyloxy-3,17,28-trihydroxy-13,26-dimethyl-5,9,15,30-tetraoxo-8,12,25-trioxaoctacyclo[17.11.1.02,18.04,16.06,14.07,11.020,29.022,27]hentriaconta-2(18),3,6(14),16,20(29),21,27-heptaen-24-yl]acetate
SMILESCOC(=O)C[C@H]1Cc2cc3c(c(O)c2[C@H](C)O1)C(=O)C1CC3(OC(C)=O)c2c(O)c3c(c(O)c21)C(=O)C1=C(C3=O)[C@H](C)O[C@H]2CC(=O)O[C@@H]12
InChIInChI=1S/C35H30O14/c1-10-20-13(5-14(46-10)7-18(37)45-4)6-16-23(29(20)40)28(39)15-9-35(16,49-12(3)36)27-22(15)31(42)24-25(33(27)44)30(41)21-11(2)47-17-8-19(38)48-34(17)26(21)32(24)43/h6,10-11,14-15,17,34,40,42,44H,5,7-9H2,1-4H3/t10-,11-,14+,15?,17-,34+,35?/m0/s1
InChIKeyJEPYVCFAQGXHQY-BDQJQGPKSA-N
XLogP2.64
TPSA209.26 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.61
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze methyl 2-[(7S,11S,13S,24R,26S)-19-acetyloxy-3,17,28-trihydroxy-13,26-dimethyl-5,9,15,30-tetraoxo-8,12,25-trioxaoctacyclo[17.11.1.02,18.04,16.06,14.07,11.020,29.022,27]hentriaconta-2(18),3,6(14),16,20(29),21,27-heptaen-24-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(7S,11S,13S,24R,26S)-19-acetyloxy-3,17,28-trihydroxy-13,26-dimethyl-5,9,15,30-tetraoxo-8,12,25-trioxaoctacyclo[17.11.1.02,18.04,16.06,14.07,11.020,29.022,27]hentriaconta-2(18),3,6(14),16,20(29),21,27-heptaen-24-yl]acetate?
The IUPAC name of methyl 2-[(7S,11S,13S,24R,26S)-19-acetyloxy-3,17,28-trihydroxy-13,26-dimethyl-5,9,15,30-tetraoxo-8,12,25-trioxaoctacyclo[17.11.1.02,18.04,16.06,14.07,11.020,29.022,27]hentriaconta-2(18),3,6(14),16,20(29),21,27-heptaen-24-yl]acetate (CID 10484629) is methyl 2-[(7S,11S,13S,24R,26S)-19-acetyloxy-3,17,28-trihydroxy-13,26-dimethyl-5,9,15,30-tetraoxo-8,12,25-trioxaoctacyclo[17.11.1.02,18.04,16.06,14.07,11.020,29.022,27]hentriaconta-2(18),3,6(14),16,20(29),21,27-heptaen-24-yl]acetate.
What is the SMILES notation for methyl 2-[(7S,11S,13S,24R,26S)-19-acetyloxy-3,17,28-trihydroxy-13,26-dimethyl-5,9,15,30-tetraoxo-8,12,25-trioxaoctacyclo[17.11.1.02,18.04,16.06,14.07,11.020,29.022,27]hentriaconta-2(18),3,6(14),16,20(29),21,27-heptaen-24-yl]acetate?
The canonical SMILES for methyl 2-[(7S,11S,13S,24R,26S)-19-acetyloxy-3,17,28-trihydroxy-13,26-dimethyl-5,9,15,30-tetraoxo-8,12,25-trioxaoctacyclo[17.11.1.02,18.04,16.06,14.07,11.020,29.022,27]hentriaconta-2(18),3,6(14),16,20(29),21,27-heptaen-24-yl]acetate is COC(=O)C[C@H]1Cc2cc3c(c(O)c2[C@H](C)O1)C(=O)C1CC3(OC(C)=O)c2c(O)c3c(c(O)c21)C(=O)C1=C(C3=O)[C@H](C)O[C@H]2CC(=O)O[C@@H]12.
What is the InChIKey of methyl 2-[(7S,11S,13S,24R,26S)-19-acetyloxy-3,17,28-trihydroxy-13,26-dimethyl-5,9,15,30-tetraoxo-8,12,25-trioxaoctacyclo[17.11.1.02,18.04,16.06,14.07,11.020,29.022,27]hentriaconta-2(18),3,6(14),16,20(29),21,27-heptaen-24-yl]acetate?
The InChIKey is JEPYVCFAQGXHQY-BDQJQGPKSA-N. The full InChI is InChI=1S/C35H30O14/c1-10-20-13(5-14(46-10)7-18(37)45-4)6-16-23(29(20)40)28(39)15-9-35(16,49-12(3)36)27-22(15)31(42)24-25(33(27)44)30(41)21-11(2)47-17-8-19(38)48-34(17)26(21)32(24)43/h6,10-11,14-15,17,34,40,42,44H,5,7-9H2,1-4H3/t10-,11-,14+,15?,17-,34+,35?/m0/s1.
What are the key properties of methyl 2-[(7S,11S,13S,24R,26S)-19-acetyloxy-3,17,28-trihydroxy-13,26-dimethyl-5,9,15,30-tetraoxo-8,12,25-trioxaoctacyclo[17.11.1.02,18.04,16.06,14.07,11.020,29.022,27]hentriaconta-2(18),3,6(14),16,20(29),21,27-heptaen-24-yl]acetate?
methyl 2-[(7S,11S,13S,24R,26S)-19-acetyloxy-3,17,28-trihydroxy-13,26-dimethyl-5,9,15,30-tetraoxo-8,12,25-trioxaoctacyclo[17.11.1.02,18.04,16.06,14.07,11.020,29.022,27]hentriaconta-2(18),3,6(14),16,20(29),21,27-heptaen-24-yl]acetate has a molecular weight of 674.61 g/mol, XLogP of 2.64, 3 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(7S,11S,13S,24R,26S)-19-acetyloxy-3,17,28-trihydroxy-13,26-dimethyl-5,9,15,30-tetraoxo-8,12,25-trioxaoctacyclo[17.11.1.02,18.04,16.06,14.07,11.020,29.022,27]hentriaconta-2(18),3,6(14),16,20(29),21,27-heptaen-24-yl]acetate is sourced from PubChem (CID 10484629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).