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

C39H51NO11 — CID 42621675

IUPAC[(2S,5S,6R,9S,10S)-5-acetyloxy-6-(acetyloxymethyl)-2,6,10-trimethyl-16-oxo-18-pentanoyloxy-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] pentanoate
SMILESCCCCC(=O)OC1c2c(cc(-c3cccnc3)oc2=O)O[C@@]2(C)C1[C@@]1(C)CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)C1C[C@@H]2OC(=O)CCCC
InChIInChI=1S/C39H51NO11/c1-8-10-14-31(43)49-30-20-28-37(5,17-16-29(47-24(4)42)38(28,6)22-46-23(3)41)35-34(50-32(44)15-11-9-2)33-27(51-39(30,35)7)19-26(48-36(33)45)25-13-12-18-40-21-25/h12-13,18-19,21,28-30,34-35H,8-11,14-17,20,22H2,1-7H3/t28?,29-,30-,34?,35?,37-,38-,39+/m0/s1
InChIKeyVUAUSLYBMXEBAP-UECWTZSUSA-N
MW709.83 g/mol
LogP6.67
Rot. Bonds12

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

[(2S,5S,6R,9S,10S)-5-acetyloxy-6-(acetyloxymethyl)-2,6,10-trimethyl-16-oxo-18-pentanoyloxy-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] pentanoate (PubChem CID 42621675) has the molecular formula C39H51NO11 and a molecular weight of 709.83 g/mol. Its IUPAC name is [(2S,5S,6R,9S,10S)-5-acetyloxy-6-(acetyloxymethyl)-2,6,10-trimethyl-16-oxo-18-pentanoyloxy-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] pentanoate.

Molecular Properties

Compound Name[(2S,5S,6R,9S,10S)-5-acetyloxy-6-(acetyloxymethyl)-2,6,10-trimethyl-16-oxo-18-pentanoyloxy-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] pentanoate
PubChem CID42621675
Molecular FormulaC39H51NO11
Molecular Weight709.83 g/mol
Exact Mass709.35
IUPAC Name[(2S,5S,6R,9S,10S)-5-acetyloxy-6-(acetyloxymethyl)-2,6,10-trimethyl-16-oxo-18-pentanoyloxy-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] pentanoate
SMILESCCCCC(=O)OC1c2c(cc(-c3cccnc3)oc2=O)O[C@@]2(C)C1[C@@]1(C)CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)C1C[C@@H]2OC(=O)CCCC
InChIInChI=1S/C39H51NO11/c1-8-10-14-31(43)49-30-20-28-37(5,17-16-29(47-24(4)42)38(28,6)22-46-23(3)41)35-34(50-32(44)15-11-9-2)33-27(51-39(30,35)7)19-26(48-36(33)45)25-13-12-18-40-21-25/h12-13,18-19,21,28-30,34-35H,8-11,14-17,20,22H2,1-7H3/t28?,29-,30-,34?,35?,37-,38-,39+/m0/s1
InChIKeyVUAUSLYBMXEBAP-UECWTZSUSA-N
XLogP6.67
TPSA157.53 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500709.83
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,5S,6R,9S,10S)-5-acetyloxy-6-(acetyloxymethyl)-2,6,10-trimethyl-16-oxo-18-pentanoyloxy-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] pentanoate?
The IUPAC name of [(2S,5S,6R,9S,10S)-5-acetyloxy-6-(acetyloxymethyl)-2,6,10-trimethyl-16-oxo-18-pentanoyloxy-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] pentanoate (CID 42621675) is [(2S,5S,6R,9S,10S)-5-acetyloxy-6-(acetyloxymethyl)-2,6,10-trimethyl-16-oxo-18-pentanoyloxy-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] pentanoate.
What is the SMILES notation for [(2S,5S,6R,9S,10S)-5-acetyloxy-6-(acetyloxymethyl)-2,6,10-trimethyl-16-oxo-18-pentanoyloxy-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] pentanoate?
The canonical SMILES for [(2S,5S,6R,9S,10S)-5-acetyloxy-6-(acetyloxymethyl)-2,6,10-trimethyl-16-oxo-18-pentanoyloxy-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] pentanoate is CCCCC(=O)OC1c2c(cc(-c3cccnc3)oc2=O)O[C@@]2(C)C1[C@@]1(C)CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)C1C[C@@H]2OC(=O)CCCC.
What is the InChIKey of [(2S,5S,6R,9S,10S)-5-acetyloxy-6-(acetyloxymethyl)-2,6,10-trimethyl-16-oxo-18-pentanoyloxy-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] pentanoate?
The InChIKey is VUAUSLYBMXEBAP-UECWTZSUSA-N. The full InChI is InChI=1S/C39H51NO11/c1-8-10-14-31(43)49-30-20-28-37(5,17-16-29(47-24(4)42)38(28,6)22-46-23(3)41)35-34(50-32(44)15-11-9-2)33-27(51-39(30,35)7)19-26(48-36(33)45)25-13-12-18-40-21-25/h12-13,18-19,21,28-30,34-35H,8-11,14-17,20,22H2,1-7H3/t28?,29-,30-,34?,35?,37-,38-,39+/m0/s1.
What are the key properties of [(2S,5S,6R,9S,10S)-5-acetyloxy-6-(acetyloxymethyl)-2,6,10-trimethyl-16-oxo-18-pentanoyloxy-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] pentanoate?
[(2S,5S,6R,9S,10S)-5-acetyloxy-6-(acetyloxymethyl)-2,6,10-trimethyl-16-oxo-18-pentanoyloxy-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] pentanoate has a molecular weight of 709.83 g/mol, XLogP of 6.67, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S,6R,9S,10S)-5-acetyloxy-6-(acetyloxymethyl)-2,6,10-trimethyl-16-oxo-18-pentanoyloxy-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] pentanoate is sourced from PubChem (CID 42621675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).