[(1S,2S,5S,6S,7S,8R,9S,12R)-8-acetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-5-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate

C34H39NO11 — CID 71524356

IUPAC[(1S,2S,5S,6S,7S,8R,9S,12R)-8-acetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-5-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate
SMILESCC(=O)OC[C@@]12[C@@H](OC(=O)/C=C/c3ccccc3)CC[C@](C)(O)[C@]13OC(C)(C)[C@H]([C@@H](OC(C)=O)[C@H]2OC(=O)c1cccnc1)[C@H]3O
InChIInChI=1S/C34H39NO11/c1-20(36)42-19-33-24(44-25(38)14-13-22-10-7-6-8-11-22)15-16-32(5,41)34(33)28(39)26(31(3,4)46-34)27(43-21(2)37)29(33)45-30(40)23-12-9-17-35-18-23/h6-14,17-18,24,26-29,39,41H,15-16,19H2,1-5H3/b14-13+/t24-,26+,27+,28+,29+,32-,33-,34-/m0/s1
InChIKeyNNKJYMDNJZVRFF-WBACSVBBSA-N
MW637.68 g/mol
LogP2.80
Rot. Bonds8

About [(1S,2S,5S,6S,7S,8R,9S,12R)-8-acetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-5-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate

[(1S,2S,5S,6S,7S,8R,9S,12R)-8-acetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-5-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate (PubChem CID 71524356) has the molecular formula C34H39NO11 and a molecular weight of 637.68 g/mol. Its IUPAC name is [(1S,2S,5S,6S,7S,8R,9S,12R)-8-acetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-5-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[(1S,2S,5S,6S,7S,8R,9S,12R)-8-acetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-5-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate
PubChem CID71524356
Molecular FormulaC34H39NO11
Molecular Weight637.68 g/mol
Exact Mass637.25
IUPAC Name[(1S,2S,5S,6S,7S,8R,9S,12R)-8-acetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-5-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate
SMILESCC(=O)OC[C@@]12[C@@H](OC(=O)/C=C/c3ccccc3)CC[C@](C)(O)[C@]13OC(C)(C)[C@H]([C@@H](OC(C)=O)[C@H]2OC(=O)c1cccnc1)[C@H]3O
InChIInChI=1S/C34H39NO11/c1-20(36)42-19-33-24(44-25(38)14-13-22-10-7-6-8-11-22)15-16-32(5,41)34(33)28(39)26(31(3,4)46-34)27(43-21(2)37)29(33)45-30(40)23-12-9-17-35-18-23/h6-14,17-18,24,26-29,39,41H,15-16,19H2,1-5H3/b14-13+/t24-,26+,27+,28+,29+,32-,33-,34-/m0/s1
InChIKeyNNKJYMDNJZVRFF-WBACSVBBSA-N
XLogP2.80
TPSA167.78 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.68
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,2S,5S,6S,7S,8R,9S,12R)-8-acetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-5-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate with MolForge

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Related Compounds

Pyripyropene A
CID 11828024
Afidopyropen
CID 54589430
[(1S,2S,5S,6R,7R,9S,10S,18R)-9-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-5-yl] propanoate
CID 73347283
Wilforine
CID 3002219
[(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] 4-cyanobenzoate
CID 71560677
[(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-18-hydroxy-2,6,10-trimethyl-6-(2-methylpropanoyloxymethyl)-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 4-cyanobenzoate
CID 71602816
[(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 propanoate
CID 73348800
(+)-Pyripyropene A
CID 10325960
methyl 2-[(1S,2R,3R,4R,7S,11R,15R,16R,17R,18S,21R,22R,32R,34S,35S)-2,16,17,35-tetraacetyloxy-21,34-dihydroxy-7,22,32,34-tetramethyl-6,10,12,20,29-pentaoxo-5,13,19,30,33-pentaoxa-26-azahexacyclo[16.15.1.14,15.01,15.03,32.023,28]pentatriaconta-23(28),24,26-trien-11-yl]acetate
CID 49798766
[(1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,19,21,22,24-pentaacetyloxy-14,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl furan-2-carboxylate
CID 44583768
Peritassin A
CID 57392506
Triptersinin E
CID 71524358

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5S,6S,7S,8R,9S,12R)-8-acetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-5-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate?
The IUPAC name of [(1S,2S,5S,6S,7S,8R,9S,12R)-8-acetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-5-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate (CID 71524356) is [(1S,2S,5S,6S,7S,8R,9S,12R)-8-acetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-5-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate.
What is the SMILES notation for [(1S,2S,5S,6S,7S,8R,9S,12R)-8-acetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-5-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate?
The canonical SMILES for [(1S,2S,5S,6S,7S,8R,9S,12R)-8-acetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-5-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate is CC(=O)OC[C@@]12[C@@H](OC(=O)/C=C/c3ccccc3)CC[C@](C)(O)[C@]13OC(C)(C)[C@H]([C@@H](OC(C)=O)[C@H]2OC(=O)c1cccnc1)[C@H]3O.
What is the InChIKey of [(1S,2S,5S,6S,7S,8R,9S,12R)-8-acetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-5-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate?
The InChIKey is NNKJYMDNJZVRFF-WBACSVBBSA-N. The full InChI is InChI=1S/C34H39NO11/c1-20(36)42-19-33-24(44-25(38)14-13-22-10-7-6-8-11-22)15-16-32(5,41)34(33)28(39)26(31(3,4)46-34)27(43-21(2)37)29(33)45-30(40)23-12-9-17-35-18-23/h6-14,17-18,24,26-29,39,41H,15-16,19H2,1-5H3/b14-13+/t24-,26+,27+,28+,29+,32-,33-,34-/m0/s1.
What are the key properties of [(1S,2S,5S,6S,7S,8R,9S,12R)-8-acetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-5-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate?
[(1S,2S,5S,6S,7S,8R,9S,12R)-8-acetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-5-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate has a molecular weight of 637.68 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5S,6S,7S,8R,9S,12R)-8-acetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-5-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate is sourced from PubChem (CID 71524356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).