[(2S,5S,6S,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] cyclohexanecarboxylate

C36H45NO10 — CID 159401386

IUPAC[(2S,5S,6S,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] cyclohexanecarboxylate
SMILESCC(=O)OC[C@]1(C)C2C[C@H](OC(=O)C3CCCCC3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4C(O)C3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIInChI=1S/C36H45NO10/c1-20(38)43-19-35(4)26-17-28(46-32(41)22-10-7-6-8-11-22)36(5)31(34(26,3)14-13-27(35)44-21(2)39)30(40)29-25(47-36)16-24(45-33(29)42)23-12-9-15-37-18-23/h9,12,15-16,18,22,26-28,30-31,40H,6-8,10-11,13-14,17,19H2,1-5H3/t26?,27-,28-,30?,31?,34-,35+,36+/m0/s1
InChIKeyZSKFXMDGXDNYDZ-PEUASVKKSA-N
MW651.75 g/mol
LogP5.32
Rot. Bonds6

About [(2S,5S,6S,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] cyclohexanecarboxylate

[(2S,5S,6S,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] cyclohexanecarboxylate (PubChem CID 159401386) has the molecular formula C36H45NO10 and a molecular weight of 651.75 g/mol. Its IUPAC name is [(2S,5S,6S,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] cyclohexanecarboxylate.

Molecular Properties

Compound Name[(2S,5S,6S,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] cyclohexanecarboxylate
PubChem CID159401386
Molecular FormulaC36H45NO10
Molecular Weight651.75 g/mol
Exact Mass651.30
IUPAC Name[(2S,5S,6S,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] cyclohexanecarboxylate
SMILESCC(=O)OC[C@]1(C)C2C[C@H](OC(=O)C3CCCCC3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4C(O)C3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIInChI=1S/C36H45NO10/c1-20(38)43-19-35(4)26-17-28(46-32(41)22-10-7-6-8-11-22)36(5)31(34(26,3)14-13-27(35)44-21(2)39)30(40)29-25(47-36)16-24(45-33(29)42)23-12-9-15-37-18-23/h9,12,15-16,18,22,26-28,30-31,40H,6-8,10-11,13-14,17,19H2,1-5H3/t26?,27-,28-,30?,31?,34-,35+,36+/m0/s1
InChIKeyZSKFXMDGXDNYDZ-PEUASVKKSA-N
XLogP5.32
TPSA151.46 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500651.75
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2S,5S,6S,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] cyclohexanecarboxylate with MolForge

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Related Compounds

[(2S,6R,10S)-5,9-diacetyloxy-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-6-yl]methyl acetate
CID 146157276
[(2S,5S,6S,9S,10S,18R)-5,9-diacetyloxy-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-6-yl]methyl acetate
CID 148934030
[(2S,5R,6R,7R,9S,10S,18R)-5,9-diacetyloxy-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-6-yl]methyl acetate
CID 164665906
[(2S,5S,6R,9S,10S,18R)-6-(acetyloxymethyl)-18-hydroxy-2,5,6,10-tetramethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] cyclopentanecarboxylate
CID 58370033
[(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] benzoate
CID 10077953
[(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
[(1R,2S,5S,6S,7R,9R,10R,18S)-6-(acetyloxymethyl)-18-hydroxy-2,6,10-trimethyl-16-oxo-9-propanoyloxy-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-5-yl] propanoate
CID 162873611
[(2S,5S,6S,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] 4-methylbenzoate
CID 159401385
[(1S,2S,5S,6R,7R,9S,10S,18R)-5,9-diacetyloxy-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-6-yl]methyl benzoate
CID 73353357
[(1S,2S,5S,6R,7R,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] (E)-pent-2-enoate
CID 10100461
CID 89033318
CID 89033318
[(1S,2S,5S,6R,7R,9S,10S,18R)-5,9,18-triacetyloxy-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-6-yl]methyl acetate
CID 10722613

Frequently Asked Questions

What is the IUPAC name of [(2S,5S,6S,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] cyclohexanecarboxylate?
The IUPAC name of [(2S,5S,6S,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] cyclohexanecarboxylate (CID 159401386) is [(2S,5S,6S,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] cyclohexanecarboxylate.
What is the SMILES notation for [(2S,5S,6S,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] cyclohexanecarboxylate?
The canonical SMILES for [(2S,5S,6S,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] cyclohexanecarboxylate is CC(=O)OC[C@]1(C)C2C[C@H](OC(=O)C3CCCCC3)[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,6S,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] cyclohexanecarboxylate?
The InChIKey is ZSKFXMDGXDNYDZ-PEUASVKKSA-N. The full InChI is InChI=1S/C36H45NO10/c1-20(38)43-19-35(4)26-17-28(46-32(41)22-10-7-6-8-11-22)36(5)31(34(26,3)14-13-27(35)44-21(2)39)30(40)29-25(47-36)16-24(45-33(29)42)23-12-9-15-37-18-23/h9,12,15-16,18,22,26-28,30-31,40H,6-8,10-11,13-14,17,19H2,1-5H3/t26?,27-,28-,30?,31?,34-,35+,36+/m0/s1.
What are the key properties of [(2S,5S,6S,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] cyclohexanecarboxylate?
[(2S,5S,6S,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] cyclohexanecarboxylate has a molecular weight of 651.75 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S,6S,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] cyclohexanecarboxylate is sourced from PubChem (CID 159401386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).