[(2S,5S,6R,9S,10S,18R)-5-acetyloxy-6-(acetyloxymethyl)-18-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 3-phenylpropanoate

C38H43NO10 — CID 11527616

IUPAC[(2S,5S,6R,9S,10S,18R)-5-acetyloxy-6-(acetyloxymethyl)-18-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 3-phenylpropanoate
SMILESCC(=O)OC[C@@]1(C)C2C[C@H](OC(=O)CCc3ccccc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4C(O)C3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIInChI=1S/C38H43NO10/c1-22(40)45-21-37(4)28-19-30(48-31(42)14-13-24-10-7-6-8-11-24)38(5)34(36(28,3)16-15-29(37)46-23(2)41)33(43)32-27(49-38)18-26(47-35(32)44)25-12-9-17-39-20-25/h6-12,17-18,20,28-30,33-34,43H,13-16,19,21H2,1-5H3/t28?,29-,30-,33?,34?,36-,37-,38+/m0/s1
InChIKeyGDASSAMHBIQDOM-MMTKRINMSA-N
MW673.76 g/mol
LogP5.37
Rot. Bonds8

About [(2S,5S,6R,9S,10S,18R)-5-acetyloxy-6-(acetyloxymethyl)-18-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 3-phenylpropanoate

[(2S,5S,6R,9S,10S,18R)-5-acetyloxy-6-(acetyloxymethyl)-18-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 3-phenylpropanoate (PubChem CID 11527616) has the molecular formula C38H43NO10 and a molecular weight of 673.76 g/mol. Its IUPAC name is [(2S,5S,6R,9S,10S,18R)-5-acetyloxy-6-(acetyloxymethyl)-18-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 3-phenylpropanoate.

Molecular Properties

Compound Name[(2S,5S,6R,9S,10S,18R)-5-acetyloxy-6-(acetyloxymethyl)-18-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 3-phenylpropanoate
PubChem CID11527616
Molecular FormulaC38H43NO10
Molecular Weight673.76 g/mol
Exact Mass673.29
IUPAC Name[(2S,5S,6R,9S,10S,18R)-5-acetyloxy-6-(acetyloxymethyl)-18-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 3-phenylpropanoate
SMILESCC(=O)OC[C@@]1(C)C2C[C@H](OC(=O)CCc3ccccc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4C(O)C3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIInChI=1S/C38H43NO10/c1-22(40)45-21-37(4)28-19-30(48-31(42)14-13-24-10-7-6-8-11-24)38(5)34(36(28,3)16-15-29(37)46-23(2)41)33(43)32-27(49-38)18-26(47-35(32)44)25-12-9-17-39-20-25/h6-12,17-18,20,28-30,33-34,43H,13-16,19,21H2,1-5H3/t28?,29-,30-,33?,34?,36-,37-,38+/m0/s1
InChIKeyGDASSAMHBIQDOM-MMTKRINMSA-N
XLogP5.37
TPSA151.46 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500673.76
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2S,5S,6R,9S,10S,18R)-5-acetyloxy-6-(acetyloxymethyl)-18-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 3-phenylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,5S,6R,9S,10S,18R)-5-acetyloxy-6-(acetyloxymethyl)-18-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 3-phenylpropanoate?
The IUPAC name of [(2S,5S,6R,9S,10S,18R)-5-acetyloxy-6-(acetyloxymethyl)-18-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 3-phenylpropanoate (CID 11527616) is [(2S,5S,6R,9S,10S,18R)-5-acetyloxy-6-(acetyloxymethyl)-18-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 3-phenylpropanoate.
What is the SMILES notation for [(2S,5S,6R,9S,10S,18R)-5-acetyloxy-6-(acetyloxymethyl)-18-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 3-phenylpropanoate?
The canonical SMILES for [(2S,5S,6R,9S,10S,18R)-5-acetyloxy-6-(acetyloxymethyl)-18-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 3-phenylpropanoate is CC(=O)OC[C@@]1(C)C2C[C@H](OC(=O)CCc3ccccc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4C(O)C3[C@@]2(C)CC[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,5S,6R,9S,10S,18R)-5-acetyloxy-6-(acetyloxymethyl)-18-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 3-phenylpropanoate?
The InChIKey is GDASSAMHBIQDOM-MMTKRINMSA-N. The full InChI is InChI=1S/C38H43NO10/c1-22(40)45-21-37(4)28-19-30(48-31(42)14-13-24-10-7-6-8-11-24)38(5)34(36(28,3)16-15-29(37)46-23(2)41)33(43)32-27(49-38)18-26(47-35(32)44)25-12-9-17-39-20-25/h6-12,17-18,20,28-30,33-34,43H,13-16,19,21H2,1-5H3/t28?,29-,30-,33?,34?,36-,37-,38+/m0/s1.
What are the key properties of [(2S,5S,6R,9S,10S,18R)-5-acetyloxy-6-(acetyloxymethyl)-18-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 3-phenylpropanoate?
[(2S,5S,6R,9S,10S,18R)-5-acetyloxy-6-(acetyloxymethyl)-18-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 3-phenylpropanoate has a molecular weight of 673.76 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S,6R,9S,10S,18R)-5-acetyloxy-6-(acetyloxymethyl)-18-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 3-phenylpropanoate is sourced from PubChem (CID 11527616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).