methyl (10S,11R,12R,13S,14R)-11-acetyloxy-10-hydroxy-8-methoxy-14-(4-methoxyphenyl)-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8-triene-12-carboxylate

C30H28O10 — CID 10554633

IUPACmethyl (10S,11R,12R,13S,14R)-11-acetyloxy-10-hydroxy-8-methoxy-14-(4-methoxyphenyl)-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8-triene-12-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](OC(C)=O)[C@@]2(O)c3c(cc4c(c3OC)OCO4)O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C30H28O10/c1-16(31)39-27-22(28(32)36-4)23(17-8-6-5-7-9-17)30(18-10-12-19(34-2)13-11-18)29(27,33)24-20(40-30)14-21-25(26(24)35-3)38-15-37-21/h5-14,22-23,27,33H,15H2,1-4H3/t22-,23-,27-,29+,30+/m1/s1
InChIKeyZWGZFGVICLTCML-FBXUSQSGSA-N
MW548.54 g/mol
LogP3.43
Rot. Bonds6

About methyl (10S,11R,12R,13S,14R)-11-acetyloxy-10-hydroxy-8-methoxy-14-(4-methoxyphenyl)-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8-triene-12-carboxylate

methyl (10S,11R,12R,13S,14R)-11-acetyloxy-10-hydroxy-8-methoxy-14-(4-methoxyphenyl)-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8-triene-12-carboxylate (PubChem CID 10554633) has the molecular formula C30H28O10 and a molecular weight of 548.54 g/mol. Its IUPAC name is methyl (10S,11R,12R,13S,14R)-11-acetyloxy-10-hydroxy-8-methoxy-14-(4-methoxyphenyl)-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8-triene-12-carboxylate.

Molecular Properties

Compound Namemethyl (10S,11R,12R,13S,14R)-11-acetyloxy-10-hydroxy-8-methoxy-14-(4-methoxyphenyl)-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8-triene-12-carboxylate
PubChem CID10554633
Molecular FormulaC30H28O10
Molecular Weight548.54 g/mol
Exact Mass548.17
IUPAC Namemethyl (10S,11R,12R,13S,14R)-11-acetyloxy-10-hydroxy-8-methoxy-14-(4-methoxyphenyl)-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8-triene-12-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](OC(C)=O)[C@@]2(O)c3c(cc4c(c3OC)OCO4)O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C30H28O10/c1-16(31)39-27-22(28(32)36-4)23(17-8-6-5-7-9-17)30(18-10-12-19(34-2)13-11-18)29(27,33)24-20(40-30)14-21-25(26(24)35-3)38-15-37-21/h5-14,22-23,27,33H,15H2,1-4H3/t22-,23-,27-,29+,30+/m1/s1
InChIKeyZWGZFGVICLTCML-FBXUSQSGSA-N
XLogP3.43
TPSA118.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.54
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl (10S,11R,12R,13S,14R)-11-acetyloxy-10-hydroxy-8-methoxy-14-(4-methoxyphenyl)-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8-triene-12-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (10S,11R,12R,13S,14R)-11-acetyloxy-10-hydroxy-8-methoxy-14-(4-methoxyphenyl)-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8-triene-12-carboxylate?
The IUPAC name of methyl (10S,11R,12R,13S,14R)-11-acetyloxy-10-hydroxy-8-methoxy-14-(4-methoxyphenyl)-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8-triene-12-carboxylate (CID 10554633) is methyl (10S,11R,12R,13S,14R)-11-acetyloxy-10-hydroxy-8-methoxy-14-(4-methoxyphenyl)-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8-triene-12-carboxylate.
What is the SMILES notation for methyl (10S,11R,12R,13S,14R)-11-acetyloxy-10-hydroxy-8-methoxy-14-(4-methoxyphenyl)-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8-triene-12-carboxylate?
The canonical SMILES for methyl (10S,11R,12R,13S,14R)-11-acetyloxy-10-hydroxy-8-methoxy-14-(4-methoxyphenyl)-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8-triene-12-carboxylate is COC(=O)[C@H]1[C@@H](OC(C)=O)[C@@]2(O)c3c(cc4c(c3OC)OCO4)O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1.
What is the InChIKey of methyl (10S,11R,12R,13S,14R)-11-acetyloxy-10-hydroxy-8-methoxy-14-(4-methoxyphenyl)-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8-triene-12-carboxylate?
The InChIKey is ZWGZFGVICLTCML-FBXUSQSGSA-N. The full InChI is InChI=1S/C30H28O10/c1-16(31)39-27-22(28(32)36-4)23(17-8-6-5-7-9-17)30(18-10-12-19(34-2)13-11-18)29(27,33)24-20(40-30)14-21-25(26(24)35-3)38-15-37-21/h5-14,22-23,27,33H,15H2,1-4H3/t22-,23-,27-,29+,30+/m1/s1.
What are the key properties of methyl (10S,11R,12R,13S,14R)-11-acetyloxy-10-hydroxy-8-methoxy-14-(4-methoxyphenyl)-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8-triene-12-carboxylate?
methyl (10S,11R,12R,13S,14R)-11-acetyloxy-10-hydroxy-8-methoxy-14-(4-methoxyphenyl)-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8-triene-12-carboxylate has a molecular weight of 548.54 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (10S,11R,12R,13S,14R)-11-acetyloxy-10-hydroxy-8-methoxy-14-(4-methoxyphenyl)-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8-triene-12-carboxylate is sourced from PubChem (CID 10554633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).