[(3S,3aR,4R,5R,6R,7aS)-6-[(1R,3S,7S,8R,9R,10S)-10-acetyloxy-1-hydroxy-3,9-dimethyl-6-oxo-2,5-dioxatricyclo[5.4.0.03,8]undecan-9-yl]-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-3,4,5,6-tetrahydro-2H-inden-4-yl] (2R,3R)-2-hydroxy-3-methylpentanoate

C35H44O14 — CID 162962817

IUPAC[(3S,3aR,4R,5R,6R,7aS)-6-[(1R,3S,7S,8R,9R,10S)-10-acetyloxy-1-hydroxy-3,9-dimethyl-6-oxo-2,5-dioxatricyclo[5.4.0.03,8]undecan-9-yl]-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-3,4,5,6-tetrahydro-2H-inden-4-yl] (2R,3R)-2-hydroxy-3-methylpentanoate
SMILESC=C1[C@@H]([C@@]2(C)[C@@H](OC(C)=O)C[C@@]3(O)O[C@]4(C)COC(=O)[C@H]3[C@H]24)[C@@H](OC=O)[C@H](OC(=O)[C@H](O)[C@H](C)CC)[C@@]2(C)[C@H](c3ccoc3)CC(=O)[C@]12O
InChIInChI=1S/C35H44O14/c1-8-16(2)25(39)30(41)48-28-26(46-15-36)23(17(3)35(43)21(38)11-20(33(28,35)7)19-9-10-44-13-19)32(6)22(47-18(4)37)12-34(42)24-27(32)31(5,49-34)14-45-29(24)40/h9-10,13,15-16,20,22-28,39,42-43H,3,8,11-12,14H2,1-2,4-7H3/t16-,20+,22+,23-,24-,25-,26-,27+,28+,31-,32-,33-,34-,35-/m1/s1
InChIKeySYTTZGLQOMBQTM-BYBVYQKBSA-N
MW688.72 g/mol
LogP1.73
Rot. Bonds9

About [(3S,3aR,4R,5R,6R,7aS)-6-[(1R,3S,7S,8R,9R,10S)-10-acetyloxy-1-hydroxy-3,9-dimethyl-6-oxo-2,5-dioxatricyclo[5.4.0.03,8]undecan-9-yl]-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-3,4,5,6-tetrahydro-2H-inden-4-yl] (2R,3R)-2-hydroxy-3-methylpentanoate

[(3S,3aR,4R,5R,6R,7aS)-6-[(1R,3S,7S,8R,9R,10S)-10-acetyloxy-1-hydroxy-3,9-dimethyl-6-oxo-2,5-dioxatricyclo[5.4.0.03,8]undecan-9-yl]-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-3,4,5,6-tetrahydro-2H-inden-4-yl] (2R,3R)-2-hydroxy-3-methylpentanoate (PubChem CID 162962817) has the molecular formula C35H44O14 and a molecular weight of 688.72 g/mol. Its IUPAC name is [(3S,3aR,4R,5R,6R,7aS)-6-[(1R,3S,7S,8R,9R,10S)-10-acetyloxy-1-hydroxy-3,9-dimethyl-6-oxo-2,5-dioxatricyclo[5.4.0.03,8]undecan-9-yl]-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-3,4,5,6-tetrahydro-2H-inden-4-yl] (2R,3R)-2-hydroxy-3-methylpentanoate.

Molecular Properties

Compound Name[(3S,3aR,4R,5R,6R,7aS)-6-[(1R,3S,7S,8R,9R,10S)-10-acetyloxy-1-hydroxy-3,9-dimethyl-6-oxo-2,5-dioxatricyclo[5.4.0.03,8]undecan-9-yl]-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-3,4,5,6-tetrahydro-2H-inden-4-yl] (2R,3R)-2-hydroxy-3-methylpentanoate
PubChem CID162962817
Molecular FormulaC35H44O14
Molecular Weight688.72 g/mol
Exact Mass688.27
IUPAC Name[(3S,3aR,4R,5R,6R,7aS)-6-[(1R,3S,7S,8R,9R,10S)-10-acetyloxy-1-hydroxy-3,9-dimethyl-6-oxo-2,5-dioxatricyclo[5.4.0.03,8]undecan-9-yl]-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-3,4,5,6-tetrahydro-2H-inden-4-yl] (2R,3R)-2-hydroxy-3-methylpentanoate
SMILESC=C1[C@@H]([C@@]2(C)[C@@H](OC(C)=O)C[C@@]3(O)O[C@]4(C)COC(=O)[C@H]3[C@H]24)[C@@H](OC=O)[C@H](OC(=O)[C@H](O)[C@H](C)CC)[C@@]2(C)[C@H](c3ccoc3)CC(=O)[C@]12O
InChIInChI=1S/C35H44O14/c1-8-16(2)25(39)30(41)48-28-26(46-15-36)23(17(3)35(43)21(38)11-20(33(28,35)7)19-9-10-44-13-19)32(6)22(47-18(4)37)12-34(42)24-27(32)31(5,49-34)14-45-29(24)40/h9-10,13,15-16,20,22-28,39,42-43H,3,8,11-12,14H2,1-2,4-7H3/t16-,20+,22+,23-,24-,25-,26-,27+,28+,31-,32-,33-,34-,35-/m1/s1
InChIKeySYTTZGLQOMBQTM-BYBVYQKBSA-N
XLogP1.73
TPSA205.33 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.72
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(3S,3aR,4R,5R,6R,7aS)-6-[(1R,3S,7S,8R,9R,10S)-10-acetyloxy-1-hydroxy-3,9-dimethyl-6-oxo-2,5-dioxatricyclo[5.4.0.03,8]undecan-9-yl]-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-3,4,5,6-tetrahydro-2H-inden-4-yl] (2R,3R)-2-hydroxy-3-methylpentanoate with MolForge

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Related Compounds

2-[5-acetyloxy-4-[6-formyloxy-1-(furan-3-yl)-3a-hydroxy-7-(2-hydroxy-3-methylpentanoyl)oxy-7a-methyl-4-methylidene-3-oxo-2,5,6,7-tetrahydro-1H-inden-5-yl]-2-(hydroxymethyl)-2,4-dimethyl-7-oxooxepan-3-yl]acetic acid
CID 75597911
[(3S,3aR,4R,5R,7aS)-6-[(2S,3R,4R,5S)-5-acetyloxy-2-(acetyloxymethyl)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxooxepan-4-yl]-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-3,4,5,6-tetrahydro-2H-inden-4-yl] (2R,3R)-2-hydroxy-3-methylpentanoate
CID 163019947
[(3S,3aR,4R,5R)-6-[(2S,4R,5S)-5-acetyloxy-2-(acetyloxymethyl)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxooxepan-4-yl]-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-3,4,5,6-tetrahydro-2H-inden-4-yl] 2-hydroxy-3-methylpentanoate
CID 6708588
[(3S,3aS,4R,5R,6S,7aS)-6-[(2R,3S,4S,5S)-5-acetyloxy-2-(acetyloxymethyl)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxooxepan-4-yl]-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-3,4,5,6-tetrahydro-2H-inden-4-yl] (2S,3S)-2-hydroxy-3-methylpentanoate
CID 163019946
[(1S,3R,7S,12R,13R,14R,15R,16S,17R,18R)-15-formyloxy-18-(furan-3-yl)-7,13,17-trimethyl-21-methylidene-5,10,20-trioxo-2,6,9-trioxapentacyclo[12.6.1.01,17.03,13.07,12]henicosan-16-yl] (2R,3S)-2-hydroxy-3-methylpentanoate
CID 163033398
[(3S,3aR,4R,5R,6R,7aS)-6-[(4S,4aS,5R)-4,8-dihydroxy-4,5-dimethyl-1-oxo-3,4a-dihydroisochromen-5-yl]-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-3,4,5,6-tetrahydro-2H-inden-4-yl] (2R,3R)-2-hydroxy-3-methylpentanoate
CID 162882243
[(1R,2S,4S,7S,8R,9R,10S,12S,16R,21S)-7-(furan-3-yl)-4-hydroxy-1,8,16-trimethyl-3-methylidene-5,14,19-trioxo-11,15,18-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosan-9-yl] 2-hydroxy-3-methylpentanoate
CID 162937555
[15-formyloxy-18-(furan-3-yl)-7,13,17-trimethyl-21-methylidene-5,10,20-trioxo-2,9-dioxapentacyclo[12.6.1.01,17.03,13.07,12]henicosan-16-yl] 2-hydroxy-3-methylpentanoate
CID 162938408
[15-(furan-3-yl)-18-hydroxy-4-(hydroxymethyl)-2,4,14-trimethyl-19-methylidene-6,8,17-trioxo-5,11-dioxapentacyclo[10.7.0.02,10.03,7.014,18]nonadecan-13-yl] 2-hydroxy-3-methylpentanoate
CID 162864966
[(1R,2R,4S,5R,7S,8R,9R,10R,12S,16S,21R)-5-acetyloxy-7-(furan-3-yl)-4-hydroxy-1,8,16-trimethyl-3-methylidene-14,19-dioxo-11,15,18-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosan-9-yl] (2R,3R)-2-hydroxy-3-methylpentanoate
CID 163060142
[(1aR,3R,3aR,4R,5R,6R,7aS)-6-[(2S,4R,5S)-5-acetyloxy-2-(acetyloxymethyl)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxooxepan-4-yl]-5-formyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] (2R,3R)-2-hydroxy-3-methylpentanoate
CID 162919194
1-acetyloxy-6-(5,9a-dimethyl-2,7-dioxo-6,9-dihydro-5aH-pyrano[3,4-b]oxepin-5-yl)-3-(furan-3-yl)-7a-hydroxy-4-(2-hydroxy-3-methylpentanoyl)oxy-3a-methyl-7-methylidene-1,2,3,4,5,6-hexahydroindene-5-carboxylic acid
CID 163100287

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,4R,5R,6R,7aS)-6-[(1R,3S,7S,8R,9R,10S)-10-acetyloxy-1-hydroxy-3,9-dimethyl-6-oxo-2,5-dioxatricyclo[5.4.0.03,8]undecan-9-yl]-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-3,4,5,6-tetrahydro-2H-inden-4-yl] (2R,3R)-2-hydroxy-3-methylpentanoate?
The IUPAC name of [(3S,3aR,4R,5R,6R,7aS)-6-[(1R,3S,7S,8R,9R,10S)-10-acetyloxy-1-hydroxy-3,9-dimethyl-6-oxo-2,5-dioxatricyclo[5.4.0.03,8]undecan-9-yl]-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-3,4,5,6-tetrahydro-2H-inden-4-yl] (2R,3R)-2-hydroxy-3-methylpentanoate (CID 162962817) is [(3S,3aR,4R,5R,6R,7aS)-6-[(1R,3S,7S,8R,9R,10S)-10-acetyloxy-1-hydroxy-3,9-dimethyl-6-oxo-2,5-dioxatricyclo[5.4.0.03,8]undecan-9-yl]-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-3,4,5,6-tetrahydro-2H-inden-4-yl] (2R,3R)-2-hydroxy-3-methylpentanoate.
What is the SMILES notation for [(3S,3aR,4R,5R,6R,7aS)-6-[(1R,3S,7S,8R,9R,10S)-10-acetyloxy-1-hydroxy-3,9-dimethyl-6-oxo-2,5-dioxatricyclo[5.4.0.03,8]undecan-9-yl]-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-3,4,5,6-tetrahydro-2H-inden-4-yl] (2R,3R)-2-hydroxy-3-methylpentanoate?
The canonical SMILES for [(3S,3aR,4R,5R,6R,7aS)-6-[(1R,3S,7S,8R,9R,10S)-10-acetyloxy-1-hydroxy-3,9-dimethyl-6-oxo-2,5-dioxatricyclo[5.4.0.03,8]undecan-9-yl]-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-3,4,5,6-tetrahydro-2H-inden-4-yl] (2R,3R)-2-hydroxy-3-methylpentanoate is C=C1[C@@H]([C@@]2(C)[C@@H](OC(C)=O)C[C@@]3(O)O[C@]4(C)COC(=O)[C@H]3[C@H]24)[C@@H](OC=O)[C@H](OC(=O)[C@H](O)[C@H](C)CC)[C@@]2(C)[C@H](c3ccoc3)CC(=O)[C@]12O.
What is the InChIKey of [(3S,3aR,4R,5R,6R,7aS)-6-[(1R,3S,7S,8R,9R,10S)-10-acetyloxy-1-hydroxy-3,9-dimethyl-6-oxo-2,5-dioxatricyclo[5.4.0.03,8]undecan-9-yl]-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-3,4,5,6-tetrahydro-2H-inden-4-yl] (2R,3R)-2-hydroxy-3-methylpentanoate?
The InChIKey is SYTTZGLQOMBQTM-BYBVYQKBSA-N. The full InChI is InChI=1S/C35H44O14/c1-8-16(2)25(39)30(41)48-28-26(46-15-36)23(17(3)35(43)21(38)11-20(33(28,35)7)19-9-10-44-13-19)32(6)22(47-18(4)37)12-34(42)24-27(32)31(5,49-34)14-45-29(24)40/h9-10,13,15-16,20,22-28,39,42-43H,3,8,11-12,14H2,1-2,4-7H3/t16-,20+,22+,23-,24-,25-,26-,27+,28+,31-,32-,33-,34-,35-/m1/s1.
What are the key properties of [(3S,3aR,4R,5R,6R,7aS)-6-[(1R,3S,7S,8R,9R,10S)-10-acetyloxy-1-hydroxy-3,9-dimethyl-6-oxo-2,5-dioxatricyclo[5.4.0.03,8]undecan-9-yl]-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-3,4,5,6-tetrahydro-2H-inden-4-yl] (2R,3R)-2-hydroxy-3-methylpentanoate?
[(3S,3aR,4R,5R,6R,7aS)-6-[(1R,3S,7S,8R,9R,10S)-10-acetyloxy-1-hydroxy-3,9-dimethyl-6-oxo-2,5-dioxatricyclo[5.4.0.03,8]undecan-9-yl]-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-3,4,5,6-tetrahydro-2H-inden-4-yl] (2R,3R)-2-hydroxy-3-methylpentanoate has a molecular weight of 688.72 g/mol, XLogP of 1.73, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,4R,5R,6R,7aS)-6-[(1R,3S,7S,8R,9R,10S)-10-acetyloxy-1-hydroxy-3,9-dimethyl-6-oxo-2,5-dioxatricyclo[5.4.0.03,8]undecan-9-yl]-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-3,4,5,6-tetrahydro-2H-inden-4-yl] (2R,3R)-2-hydroxy-3-methylpentanoate is sourced from PubChem (CID 162962817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).