[(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

C38H50O16 — CID 163019946

IUPAC[(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
SMILESC=C1[C@H]([C@]2(C)[C@@H](OC(C)=O)CC(=O)O[C@@](C)(COC(C)=O)[C@H]2CC(=O)OC)[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/C38H50O16/c1-10-19(2)31(45)34(46)53-33-32(51-18-39)30(20(3)38(47)26(42)13-24(37(33,38)8)23-11-12-49-16-23)36(7)25(14-28(43)48-9)35(6,17-50-21(4)40)54-29(44)15-27(36)52-22(5)41/h11-12,16,18-19,24-25,27,30-33,45,47H,3,10,13-15,17H2,1-2,4-9H3/t19-,24-,25+,27-,30-,31-,32+,33-,35-,36-,37-,38+/m0/s1
InChIKeyLRLMYQFHTXHFRH-BBHZVEMJSA-N
MW762.80 g/mol
LogP2.51
Rot. Bonds13

About [(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

[(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 (PubChem CID 163019946) has the molecular formula C38H50O16 and a molecular weight of 762.80 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163019946
Molecular FormulaC38H50O16
Molecular Weight762.80 g/mol
Exact Mass762.31
IUPAC Name[(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
SMILESC=C1[C@H]([C@]2(C)[C@@H](OC(C)=O)CC(=O)O[C@@](C)(COC(C)=O)[C@H]2CC(=O)OC)[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/C38H50O16/c1-10-19(2)31(45)34(46)53-33-32(51-18-39)30(20(3)38(47)26(42)13-24(37(33,38)8)23-11-12-49-16-23)36(7)25(14-28(43)48-9)35(6,17-50-21(4)40)54-29(44)15-27(36)52-22(5)41/h11-12,16,18-19,24-25,27,30-33,45,47H,3,10,13-15,17H2,1-2,4-9H3/t19-,24-,25+,27-,30-,31-,32+,33-,35-,36-,37-,38+/m0/s1
InChIKeyLRLMYQFHTXHFRH-BBHZVEMJSA-N
XLogP2.51
TPSA228.47 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.80
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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,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 with MolForge

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Related Compounds

[(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
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
[(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
[(1aR,2R,3S,3aR,4R,5R,6R,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)-3a-methyl-2-(2-methylbutanoyloxy)-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] 2-hydroxy-3-methylbutanoate
CID 15886238
[(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
[(1aR,3S,3aR,4R,5R,6R,7aS)-6-[(2S,3R,4R)-2-(acetyloxymethyl)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxo-3H-oxepin-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,3S)-2-hydroxy-3-methylpentanoate
CID 162993854
[(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
[(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
[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
[(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-(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1[C@H]([C@]2(C)[C@@H](OC(C)=O)CC(=O)O[C@@](C)(COC(C)=O)[C@H]2CC(=O)OC)[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,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?
The InChIKey is LRLMYQFHTXHFRH-BBHZVEMJSA-N. The full InChI is InChI=1S/C38H50O16/c1-10-19(2)31(45)34(46)53-33-32(51-18-39)30(20(3)38(47)26(42)13-24(37(33,38)8)23-11-12-49-16-23)36(7)25(14-28(43)48-9)35(6,17-50-21(4)40)54-29(44)15-27(36)52-22(5)41/h11-12,16,18-19,24-25,27,30-33,45,47H,3,10,13-15,17H2,1-2,4-9H3/t19-,24-,25+,27-,30-,31-,32+,33-,35-,36-,37-,38+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 762.80 g/mol, XLogP of 2.51, 13 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163019946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).