[(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

C34H44O12 — CID 163060142

IUPAC[(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
SMILESC=C1[C@@H]2[C@@H](O[C@H]3CC(=O)O[C@]4(C)COC(=O)C[C@@H]4[C@]32C)[C@H](OC(=O)[C@H](O)[C@H](C)CC)[C@@]2(C)[C@H](c3ccoc3)C[C@@H](OC(C)=O)[C@]12O
InChIInChI=1S/C34H44O12/c1-8-16(2)27(38)30(39)45-29-28-26(32(6)21-12-24(36)42-15-31(21,5)46-25(37)13-22(32)44-28)17(3)34(40)23(43-18(4)35)11-20(33(29,34)7)19-9-10-41-14-19/h9-10,14,16,20-23,26-29,38,40H,3,8,11-13,15H2,1-2,4-7H3/t16-,20+,21+,22+,23-,26-,27-,28-,29+,31-,32-,33-,34-/m1/s1
InChIKeyZRHARBKDIUSDGP-LBFJDUNWSA-N
MW644.71 g/mol
LogP2.98
Rot. Bonds6

About [(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

[(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 (PubChem CID 163060142) has the molecular formula C34H44O12 and a molecular weight of 644.71 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163060142
Molecular FormulaC34H44O12
Molecular Weight644.71 g/mol
Exact Mass644.28
IUPAC Name[(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
SMILESC=C1[C@@H]2[C@@H](O[C@H]3CC(=O)O[C@]4(C)COC(=O)C[C@@H]4[C@]32C)[C@H](OC(=O)[C@H](O)[C@H](C)CC)[C@@]2(C)[C@H](c3ccoc3)C[C@@H](OC(C)=O)[C@]12O
InChIInChI=1S/C34H44O12/c1-8-16(2)27(38)30(39)45-29-28-26(32(6)21-12-24(36)42-15-31(21,5)46-25(37)13-22(32)44-28)17(3)34(40)23(43-18(4)35)11-20(33(29,34)7)19-9-10-41-14-19/h9-10,14,16,20-23,26-29,38,40H,3,8,11-13,15H2,1-2,4-7H3/t16-,20+,21+,22+,23-,26-,27-,28-,29+,31-,32-,33-,34-/m1/s1
InChIKeyZRHARBKDIUSDGP-LBFJDUNWSA-N
XLogP2.98
TPSA168.03 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.71
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
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
[(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
[(1R,2S,4S,6R,8R,9R,10R,11S,13R,17S,22R)-8-(furan-3-yl)-1,9,17-trimethyl-3-methylidene-15,20-dioxo-5,12,16,19-tetraoxahexacyclo[11.9.0.02,11.04,6.04,9.017,22]docosan-10-yl] formate
CID 162864634
[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
[(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
[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
[(1S,3S,7S,12R,13R,14R,15R,16R,17R,18S)-18-(furan-3-yl)-15-hydroxy-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] 3-methylbutanoate
CID 100938101
[(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
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)-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,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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1[C@@H]2[C@@H](O[C@H]3CC(=O)O[C@]4(C)COC(=O)C[C@@H]4[C@]32C)[C@H](OC(=O)[C@H](O)[C@H](C)CC)[C@@]2(C)[C@H](c3ccoc3)C[C@@H](OC(C)=O)[C@]12O.
What is the InChIKey of [(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?
The InChIKey is ZRHARBKDIUSDGP-LBFJDUNWSA-N. The full InChI is InChI=1S/C34H44O12/c1-8-16(2)27(38)30(39)45-29-28-26(32(6)21-12-24(36)42-15-31(21,5)46-25(37)13-22(32)44-28)17(3)34(40)23(43-18(4)35)11-20(33(29,34)7)19-9-10-41-14-19/h9-10,14,16,20-23,26-29,38,40H,3,8,11-13,15H2,1-2,4-7H3/t16-,20+,21+,22+,23-,26-,27-,28-,29+,31-,32-,33-,34-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 644.71 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163060142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).