[(2S,5S,6R,9S,10S)-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-methylbutanoate

C34H43NO10 — CID 42617613

IUPAC[(2S,5S,6R,9S,10S)-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-methylbutanoate
SMILESCC(=O)OC[C@@]1(C)C2C[C@H](OC(=O)CC(C)C)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4C(O)C3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIInChI=1S/C34H43NO10/c1-18(2)13-27(38)44-26-15-24-32(5,11-10-25(42-20(4)37)33(24,6)17-41-19(3)36)30-29(39)28-23(45-34(26,30)7)14-22(43-31(28)40)21-9-8-12-35-16-21/h8-9,12,14,16,18,24-26,29-30,39H,10-11,13,15,17H2,1-7H3/t24?,25-,26-,29?,30?,32-,33-,34+/m0/s1
InChIKeyROPUCOZTZZDBLH-VKNKTKFNSA-N
MW625.72 g/mol
LogP4.78
Rot. Bonds7

About [(2S,5S,6R,9S,10S)-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-methylbutanoate

[(2S,5S,6R,9S,10S)-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-methylbutanoate (PubChem CID 42617613) has the molecular formula C34H43NO10 and a molecular weight of 625.72 g/mol. Its IUPAC name is [(2S,5S,6R,9S,10S)-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-methylbutanoate.

Molecular Properties

Compound Name[(2S,5S,6R,9S,10S)-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-methylbutanoate
PubChem CID42617613
Molecular FormulaC34H43NO10
Molecular Weight625.72 g/mol
Exact Mass625.29
IUPAC Name[(2S,5S,6R,9S,10S)-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-methylbutanoate
SMILESCC(=O)OC[C@@]1(C)C2C[C@H](OC(=O)CC(C)C)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4C(O)C3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIInChI=1S/C34H43NO10/c1-18(2)13-27(38)44-26-15-24-32(5,11-10-25(42-20(4)37)33(24,6)17-41-19(3)36)30-29(39)28-23(45-34(26,30)7)14-22(43-31(28)40)21-9-8-12-35-16-21/h8-9,12,14,16,18,24-26,29-30,39H,10-11,13,15,17H2,1-7H3/t24?,25-,26-,29?,30?,32-,33-,34+/m0/s1
InChIKeyROPUCOZTZZDBLH-VKNKTKFNSA-N
XLogP4.78
TPSA151.46 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.72
LogP ≤ 54.78
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)-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-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,5S,6R,9S,10S)-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-methylbutanoate?
The IUPAC name of [(2S,5S,6R,9S,10S)-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-methylbutanoate (CID 42617613) is [(2S,5S,6R,9S,10S)-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-methylbutanoate.
What is the SMILES notation for [(2S,5S,6R,9S,10S)-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-methylbutanoate?
The canonical SMILES for [(2S,5S,6R,9S,10S)-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-methylbutanoate is CC(=O)OC[C@@]1(C)C2C[C@H](OC(=O)CC(C)C)[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)-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-methylbutanoate?
The InChIKey is ROPUCOZTZZDBLH-VKNKTKFNSA-N. The full InChI is InChI=1S/C34H43NO10/c1-18(2)13-27(38)44-26-15-24-32(5,11-10-25(42-20(4)37)33(24,6)17-41-19(3)36)30-29(39)28-23(45-34(26,30)7)14-22(43-31(28)40)21-9-8-12-35-16-21/h8-9,12,14,16,18,24-26,29-30,39H,10-11,13,15,17H2,1-7H3/t24?,25-,26-,29?,30?,32-,33-,34+/m0/s1.
What are the key properties of [(2S,5S,6R,9S,10S)-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-methylbutanoate?
[(2S,5S,6R,9S,10S)-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-methylbutanoate has a molecular weight of 625.72 g/mol, XLogP of 4.78, 7 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)-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-methylbutanoate is sourced from PubChem (CID 42617613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).