[(1S,2S,5S,6S,7S,8R,9R,12R)-5,8-diacetyloxy-6-(acetyloxymethyl)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate

C32H37NO13 — CID 71524359

IUPAC[(1S,2S,5S,6S,7S,8R,9R,12R)-5,8-diacetyloxy-6-(acetyloxymethyl)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate
SMILESCC(=O)OC[C@@]12[C@@H](OC(C)=O)CC[C@](C)(O)[C@]13OC(C)(C)[C@H]([C@@H](OC(C)=O)[C@H]2OC(=O)c1ccoc1)[C@H]3OC(=O)c1cccnc1
InChIInChI=1S/C32H37NO13/c1-17(34)41-16-31-22(42-18(2)35)9-11-30(6,39)32(31)25(44-27(37)20-8-7-12-33-14-20)23(29(4,5)46-32)24(43-19(3)36)26(31)45-28(38)21-10-13-40-15-21/h7-8,10,12-15,22-26,39H,9,11,16H2,1-6H3/t22-,23+,24+,25+,26+,30-,31-,32-/m0/s1
InChIKeyVTQQVEFTDPJJAG-OWFKIMCMSA-N
MW643.64 g/mol
LogP2.56
Rot. Bonds8

About [(1S,2S,5S,6S,7S,8R,9R,12R)-5,8-diacetyloxy-6-(acetyloxymethyl)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate

[(1S,2S,5S,6S,7S,8R,9R,12R)-5,8-diacetyloxy-6-(acetyloxymethyl)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate (PubChem CID 71524359) has the molecular formula C32H37NO13 and a molecular weight of 643.64 g/mol. Its IUPAC name is [(1S,2S,5S,6S,7S,8R,9R,12R)-5,8-diacetyloxy-6-(acetyloxymethyl)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[(1S,2S,5S,6S,7S,8R,9R,12R)-5,8-diacetyloxy-6-(acetyloxymethyl)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate
PubChem CID71524359
Molecular FormulaC32H37NO13
Molecular Weight643.64 g/mol
Exact Mass643.23
IUPAC Name[(1S,2S,5S,6S,7S,8R,9R,12R)-5,8-diacetyloxy-6-(acetyloxymethyl)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate
SMILESCC(=O)OC[C@@]12[C@@H](OC(C)=O)CC[C@](C)(O)[C@]13OC(C)(C)[C@H]([C@@H](OC(C)=O)[C@H]2OC(=O)c1ccoc1)[C@H]3OC(=O)c1cccnc1
InChIInChI=1S/C32H37NO13/c1-17(34)41-16-31-22(42-18(2)35)9-11-30(6,39)32(31)25(44-27(37)20-8-7-12-33-14-20)23(29(4,5)46-32)24(43-19(3)36)26(31)45-28(38)21-10-13-40-15-21/h7-8,10,12-15,22-26,39H,9,11,16H2,1-6H3/t22-,23+,24+,25+,26+,30-,31-,32-/m0/s1
InChIKeyVTQQVEFTDPJJAG-OWFKIMCMSA-N
XLogP2.56
TPSA186.99 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.64
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(1S,2S,5S,6S,7S,8R,9R,12R)-5,8-diacetyloxy-6-(acetyloxymethyl)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate with MolForge

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Related Compounds

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
Triptersinin G
CID 71524360
Triptersinin H
CID 71524361
[(1R,2R,3S,8R,10R,11S,12S,14R,16S,17R,18R,19R)-3-acetyloxy-16-(furan-3-yl)-10,19-dihydroxy-2,7,7,11,17-pentamethyl-5-oxo-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadecan-18-yl] pyridine-3-carboxylate
CID 71726326
Wilfortrin
CID 102004803
[(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] 3-methoxybenzoate
CID 71561295
Wilfordinine A
CID 10700329
Triptersinin A
CID 71524354
Triptersinin B
CID 71524355

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5S,6S,7S,8R,9R,12R)-5,8-diacetyloxy-6-(acetyloxymethyl)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate?
The IUPAC name of [(1S,2S,5S,6S,7S,8R,9R,12R)-5,8-diacetyloxy-6-(acetyloxymethyl)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate (CID 71524359) is [(1S,2S,5S,6S,7S,8R,9R,12R)-5,8-diacetyloxy-6-(acetyloxymethyl)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate.
What is the SMILES notation for [(1S,2S,5S,6S,7S,8R,9R,12R)-5,8-diacetyloxy-6-(acetyloxymethyl)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate?
The canonical SMILES for [(1S,2S,5S,6S,7S,8R,9R,12R)-5,8-diacetyloxy-6-(acetyloxymethyl)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate is CC(=O)OC[C@@]12[C@@H](OC(C)=O)CC[C@](C)(O)[C@]13OC(C)(C)[C@H]([C@@H](OC(C)=O)[C@H]2OC(=O)c1ccoc1)[C@H]3OC(=O)c1cccnc1.
What is the InChIKey of [(1S,2S,5S,6S,7S,8R,9R,12R)-5,8-diacetyloxy-6-(acetyloxymethyl)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate?
The InChIKey is VTQQVEFTDPJJAG-OWFKIMCMSA-N. The full InChI is InChI=1S/C32H37NO13/c1-17(34)41-16-31-22(42-18(2)35)9-11-30(6,39)32(31)25(44-27(37)20-8-7-12-33-14-20)23(29(4,5)46-32)24(43-19(3)36)26(31)45-28(38)21-10-13-40-15-21/h7-8,10,12-15,22-26,39H,9,11,16H2,1-6H3/t22-,23+,24+,25+,26+,30-,31-,32-/m0/s1.
What are the key properties of [(1S,2S,5S,6S,7S,8R,9R,12R)-5,8-diacetyloxy-6-(acetyloxymethyl)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate?
[(1S,2S,5S,6S,7S,8R,9R,12R)-5,8-diacetyloxy-6-(acetyloxymethyl)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate has a molecular weight of 643.64 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5S,6S,7S,8R,9R,12R)-5,8-diacetyloxy-6-(acetyloxymethyl)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate is sourced from PubChem (CID 71524359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).