[(1S,2S,3S,4R,5R,6S,7S,9R,10R,12R)-3,4,5,7,12-pentaacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10-dimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-10-yl]methyl acetate

C29H38O17 — CID 10439312

IUPAC[(1S,2S,3S,4R,5R,6S,7S,9R,10R,12R)-3,4,5,7,12-pentaacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10-dimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-10-yl]methyl acetate
SMILESCC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@]1(O[C@@]3(C)COC(C)=O)[C@@](C)(O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O
InChIInChI=1S/C29H38O17/c1-12(30)39-10-26(8)19-20(37)23(43-16(5)34)28(11-40-13(2)31)25(45-18(7)36)21(41-14(3)32)24(44-17(6)35)27(9,38)29(28,46-26)22(19)42-15(4)33/h19,21-25,38H,10-11H2,1-9H3/t19-,21+,22-,23-,24+,25+,26+,27+,28-,29+/m1/s1
InChIKeyDHCMTBDUPZLEEZ-AUMCHQGJSA-N
MW658.61 g/mol
LogP-0.75
Rot. Bonds9

About [(1S,2S,3S,4R,5R,6S,7S,9R,10R,12R)-3,4,5,7,12-pentaacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10-dimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-10-yl]methyl acetate

[(1S,2S,3S,4R,5R,6S,7S,9R,10R,12R)-3,4,5,7,12-pentaacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10-dimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-10-yl]methyl acetate (PubChem CID 10439312) has the molecular formula C29H38O17 and a molecular weight of 658.61 g/mol. Its IUPAC name is [(1S,2S,3S,4R,5R,6S,7S,9R,10R,12R)-3,4,5,7,12-pentaacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10-dimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-10-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,2S,3S,4R,5R,6S,7S,9R,10R,12R)-3,4,5,7,12-pentaacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10-dimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-10-yl]methyl acetate
PubChem CID10439312
Molecular FormulaC29H38O17
Molecular Weight658.61 g/mol
Exact Mass658.21
IUPAC Name[(1S,2S,3S,4R,5R,6S,7S,9R,10R,12R)-3,4,5,7,12-pentaacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10-dimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-10-yl]methyl acetate
SMILESCC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@]1(O[C@@]3(C)COC(C)=O)[C@@](C)(O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O
InChIInChI=1S/C29H38O17/c1-12(30)39-10-26(8)19-20(37)23(43-16(5)34)28(11-40-13(2)31)25(45-18(7)36)21(41-14(3)32)24(44-17(6)35)27(9,38)29(28,46-26)22(19)42-15(4)33/h19,21-25,38H,10-11H2,1-9H3/t19-,21+,22-,23-,24+,25+,26+,27+,28-,29+/m1/s1
InChIKeyDHCMTBDUPZLEEZ-AUMCHQGJSA-N
XLogP-0.75
TPSA230.63 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.61
LogP ≤ 5-0.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [(1S,2S,3S,4R,5R,6S,7S,9R,10R,12R)-3,4,5,7,12-pentaacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10-dimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-10-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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Related Compounds

Desacetyl (7)khivorinic acid, methyl ester
CID 6708587
Deacetoxy(7)-7-oxokhivorinic acid
CID 6708640
[(1S,2R,3R,4S,5R,6S,7S,9R,12R)-4,5,7,12-tetraacetyloxy-3-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate
CID 164609570
[(1S,2R,3R,4S,5R,6S,7S,9R,12R)-4,5,7-triacetyloxy-3,12-dihydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate
CID 164612305
[(1S,2R,4S,5R,6S,7S,9R,12R)-5,7,12-triacetyloxy-4-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate
CID 164617243
[(1S,2R,3R,4S,5R,6S,7S,9R,12R)-3,4,5,7-tetraacetyloxy-12-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate
CID 164619545
[(1S,2R,4S,5R,6S,7S,9R,12R)-4,5,7,12-tetraacetyloxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate
CID 11203290
[(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,6,11-tetraacetyloxy-2,8-dihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-5-yl]methyl acetate
CID 10484056
[(1S,2S,4S,5R,6S,7S,9R,12R)-4,5,7-triacetyloxy-2,12-dihydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate
CID 11071130
[(1S,2S,4S,5R,6S,7S,9R,12R)-4,5,7,12-tetraacetyloxy-2-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate
CID 11135334
Macranthin A
CID 122186907
[(1S,2R,4S,5R,6S,7S,9R,12R)-4,5,7-triacetyloxy-2,12-dihydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate
CID 44429339

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,4R,5R,6S,7S,9R,10R,12R)-3,4,5,7,12-pentaacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10-dimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-10-yl]methyl acetate?
The IUPAC name of [(1S,2S,3S,4R,5R,6S,7S,9R,10R,12R)-3,4,5,7,12-pentaacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10-dimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-10-yl]methyl acetate (CID 10439312) is [(1S,2S,3S,4R,5R,6S,7S,9R,10R,12R)-3,4,5,7,12-pentaacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10-dimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-10-yl]methyl acetate.
What is the SMILES notation for [(1S,2S,3S,4R,5R,6S,7S,9R,10R,12R)-3,4,5,7,12-pentaacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10-dimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-10-yl]methyl acetate?
The canonical SMILES for [(1S,2S,3S,4R,5R,6S,7S,9R,10R,12R)-3,4,5,7,12-pentaacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10-dimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-10-yl]methyl acetate is CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@]1(O[C@@]3(C)COC(C)=O)[C@@](C)(O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O.
What is the InChIKey of [(1S,2S,3S,4R,5R,6S,7S,9R,10R,12R)-3,4,5,7,12-pentaacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10-dimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-10-yl]methyl acetate?
The InChIKey is DHCMTBDUPZLEEZ-AUMCHQGJSA-N. The full InChI is InChI=1S/C29H38O17/c1-12(30)39-10-26(8)19-20(37)23(43-16(5)34)28(11-40-13(2)31)25(45-18(7)36)21(41-14(3)32)24(44-17(6)35)27(9,38)29(28,46-26)22(19)42-15(4)33/h19,21-25,38H,10-11H2,1-9H3/t19-,21+,22-,23-,24+,25+,26+,27+,28-,29+/m1/s1.
What are the key properties of [(1S,2S,3S,4R,5R,6S,7S,9R,10R,12R)-3,4,5,7,12-pentaacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10-dimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-10-yl]methyl acetate?
[(1S,2S,3S,4R,5R,6S,7S,9R,10R,12R)-3,4,5,7,12-pentaacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10-dimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-10-yl]methyl acetate has a molecular weight of 658.61 g/mol, XLogP of -0.75, 9 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,4R,5R,6S,7S,9R,10R,12R)-3,4,5,7,12-pentaacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10-dimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-10-yl]methyl acetate is sourced from PubChem (CID 10439312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).