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

C32H35NO10 — CID 71524355

IUPAC[(1S,2S,5S,6S,7S,9R,12R)-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-8-oxo-5-[(Z)-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(=O)[C@H]2OC(=O)c1cccnc1)[C@H]3O
InChIInChI=1S/C32H35NO10/c1-19(34)40-18-31-22(41-23(35)13-12-20-9-6-5-7-10-20)14-15-30(4,39)32(31)26(37)24(29(2,3)43-32)25(36)27(31)42-28(38)21-11-8-16-33-17-21/h5-13,16-17,22,24,26-27,37,39H,14-15,18H2,1-4H3/b13-12-/t22-,24+,26+,27+,30-,31-,32-/m0/s1
InChIKeyBBRQXPPJMGLPCU-CTDAYVEMSA-N
MW593.63 g/mol
LogP2.43
Rot. Bonds7

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

[(1S,2S,5S,6S,7S,9R,12R)-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-8-oxo-5-[(Z)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate (PubChem CID 71524355) has the molecular formula C32H35NO10 and a molecular weight of 593.63 g/mol. Its IUPAC name is [(1S,2S,5S,6S,7S,9R,12R)-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-8-oxo-5-[(Z)-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,9R,12R)-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-8-oxo-5-[(Z)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate
PubChem CID71524355
Molecular FormulaC32H35NO10
Molecular Weight593.63 g/mol
Exact Mass593.23
IUPAC Name[(1S,2S,5S,6S,7S,9R,12R)-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-8-oxo-5-[(Z)-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(=O)[C@H]2OC(=O)c1cccnc1)[C@H]3O
InChIInChI=1S/C32H35NO10/c1-19(34)40-18-31-22(41-23(35)13-12-20-9-6-5-7-10-20)14-15-30(4,39)32(31)26(37)24(29(2,3)43-32)25(36)27(31)42-28(38)21-11-8-16-33-17-21/h5-13,16-17,22,24,26-27,37,39H,14-15,18H2,1-4H3/b13-12-/t22-,24+,26+,27+,30-,31-,32-/m0/s1
InChIKeyBBRQXPPJMGLPCU-CTDAYVEMSA-N
XLogP2.43
TPSA158.55 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.63
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5S,6S,7S,9R,12R)-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-8-oxo-5-[(Z)-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,9R,12R)-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-8-oxo-5-[(Z)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate (CID 71524355) is [(1S,2S,5S,6S,7S,9R,12R)-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-8-oxo-5-[(Z)-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,9R,12R)-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-8-oxo-5-[(Z)-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,9R,12R)-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-8-oxo-5-[(Z)-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(=O)[C@H]2OC(=O)c1cccnc1)[C@H]3O.
What is the InChIKey of [(1S,2S,5S,6S,7S,9R,12R)-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-8-oxo-5-[(Z)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate?
The InChIKey is BBRQXPPJMGLPCU-CTDAYVEMSA-N. The full InChI is InChI=1S/C32H35NO10/c1-19(34)40-18-31-22(41-23(35)13-12-20-9-6-5-7-10-20)14-15-30(4,39)32(31)26(37)24(29(2,3)43-32)25(36)27(31)42-28(38)21-11-8-16-33-17-21/h5-13,16-17,22,24,26-27,37,39H,14-15,18H2,1-4H3/b13-12-/t22-,24+,26+,27+,30-,31-,32-/m0/s1.
What are the key properties of [(1S,2S,5S,6S,7S,9R,12R)-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-8-oxo-5-[(Z)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate?
[(1S,2S,5S,6S,7S,9R,12R)-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-8-oxo-5-[(Z)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate has a molecular weight of 593.63 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5S,6S,7S,9R,12R)-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-8-oxo-5-[(Z)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate is sourced from PubChem (CID 71524355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).