[(1R,2R,3R,4R,7R,8S,9S,12R,13S,14R,17S)-2,14-diacetyloxy-3,8,9-trihydroxy-4,9,13-trimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-12-yl] acetate

C26H38O12 — CID 163025576

IUPAC[(1R,2R,3R,4R,7R,8S,9S,12R,13S,14R,17S)-2,14-diacetyloxy-3,8,9-trihydroxy-4,9,13-trimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-12-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]2[C@@]3(CC[C@@H](OC(C)=O)[C@]2(C)[C@H](OC(C)=O)CC[C@](C)(O)[C@@H](O)[C@H]2OC(=O)[C@H](C)[C@@]12O)CO3
InChIInChI=1S/C26H38O12/c1-12-22(31)38-21-19(30)23(5,32)9-7-16(35-13(2)27)24(6)17(36-14(3)28)8-10-25(11-34-25)18(24)20(26(12,21)33)37-15(4)29/h12,16-21,30,32-33H,7-11H2,1-6H3/t12-,16+,17+,18-,19-,20+,21+,23-,24-,25+,26+/m0/s1
InChIKeyLRIPAABNJGNVOX-HAIIDGHFSA-N
MW542.58 g/mol
LogP0.17
Rot. Bonds3

About [(1R,2R,3R,4R,7R,8S,9S,12R,13S,14R,17S)-2,14-diacetyloxy-3,8,9-trihydroxy-4,9,13-trimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-12-yl] acetate

[(1R,2R,3R,4R,7R,8S,9S,12R,13S,14R,17S)-2,14-diacetyloxy-3,8,9-trihydroxy-4,9,13-trimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-12-yl] acetate (PubChem CID 163025576) has the molecular formula C26H38O12 and a molecular weight of 542.58 g/mol. Its IUPAC name is [(1R,2R,3R,4R,7R,8S,9S,12R,13S,14R,17S)-2,14-diacetyloxy-3,8,9-trihydroxy-4,9,13-trimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-12-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,3R,4R,7R,8S,9S,12R,13S,14R,17S)-2,14-diacetyloxy-3,8,9-trihydroxy-4,9,13-trimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-12-yl] acetate
PubChem CID163025576
Molecular FormulaC26H38O12
Molecular Weight542.58 g/mol
Exact Mass542.24
IUPAC Name[(1R,2R,3R,4R,7R,8S,9S,12R,13S,14R,17S)-2,14-diacetyloxy-3,8,9-trihydroxy-4,9,13-trimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-12-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]2[C@@]3(CC[C@@H](OC(C)=O)[C@]2(C)[C@H](OC(C)=O)CC[C@](C)(O)[C@@H](O)[C@H]2OC(=O)[C@H](C)[C@@]12O)CO3
InChIInChI=1S/C26H38O12/c1-12-22(31)38-21-19(30)23(5,32)9-7-16(35-13(2)27)24(6)17(36-14(3)28)8-10-25(11-34-25)18(24)20(26(12,21)33)37-15(4)29/h12,16-21,30,32-33H,7-11H2,1-6H3/t12-,16+,17+,18-,19-,20+,21+,23-,24-,25+,26+/m0/s1
InChIKeyLRIPAABNJGNVOX-HAIIDGHFSA-N
XLogP0.17
TPSA178.42 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.58
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(1R,2R,3R,4R,7R,8S,9S,12R,13S,14R,17S)-2,14-diacetyloxy-3,8,9-trihydroxy-4,9,13-trimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-12-yl] acetate with MolForge

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Related Compounds

[(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
NCGC00347826-02_C22H34O6_2-Hydroxy-2'',5'',5'',8a''-tetramethyl-5-oxododecahydro-2''H-dispiro[furan-3,2'-furan-5',1''-naphthalen]-4''-yl acetate
CID 51136443
Junceellolide J
CID 11692173
(1R,2R,5R,6S,8aS)-6-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-octahydro-2H-dispiro[naphthalene-1,2':5',3''-bis(oxolane)]-5''-one
CID 16394485
Macranthin A
CID 122186907
sodium 2-[(2'S,3S,4R,7R,8R,8aS)-3-hydroxy-2',4-bis(hydroxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate
CID 23683211
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,4R,7R,8S,9S,12R,13S,14R,17S)-2,14-diacetyloxy-3,8,9-trihydroxy-4,9,13-trimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-12-yl] acetate?
The IUPAC name of [(1R,2R,3R,4R,7R,8S,9S,12R,13S,14R,17S)-2,14-diacetyloxy-3,8,9-trihydroxy-4,9,13-trimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-12-yl] acetate (CID 163025576) is [(1R,2R,3R,4R,7R,8S,9S,12R,13S,14R,17S)-2,14-diacetyloxy-3,8,9-trihydroxy-4,9,13-trimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-12-yl] acetate.
What is the SMILES notation for [(1R,2R,3R,4R,7R,8S,9S,12R,13S,14R,17S)-2,14-diacetyloxy-3,8,9-trihydroxy-4,9,13-trimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-12-yl] acetate?
The canonical SMILES for [(1R,2R,3R,4R,7R,8S,9S,12R,13S,14R,17S)-2,14-diacetyloxy-3,8,9-trihydroxy-4,9,13-trimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-12-yl] acetate is CC(=O)O[C@@H]1[C@@H]2[C@@]3(CC[C@@H](OC(C)=O)[C@]2(C)[C@H](OC(C)=O)CC[C@](C)(O)[C@@H](O)[C@H]2OC(=O)[C@H](C)[C@@]12O)CO3.
What is the InChIKey of [(1R,2R,3R,4R,7R,8S,9S,12R,13S,14R,17S)-2,14-diacetyloxy-3,8,9-trihydroxy-4,9,13-trimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-12-yl] acetate?
The InChIKey is LRIPAABNJGNVOX-HAIIDGHFSA-N. The full InChI is InChI=1S/C26H38O12/c1-12-22(31)38-21-19(30)23(5,32)9-7-16(35-13(2)27)24(6)17(36-14(3)28)8-10-25(11-34-25)18(24)20(26(12,21)33)37-15(4)29/h12,16-21,30,32-33H,7-11H2,1-6H3/t12-,16+,17+,18-,19-,20+,21+,23-,24-,25+,26+/m0/s1.
What are the key properties of [(1R,2R,3R,4R,7R,8S,9S,12R,13S,14R,17S)-2,14-diacetyloxy-3,8,9-trihydroxy-4,9,13-trimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-12-yl] acetate?
[(1R,2R,3R,4R,7R,8S,9S,12R,13S,14R,17S)-2,14-diacetyloxy-3,8,9-trihydroxy-4,9,13-trimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-12-yl] acetate has a molecular weight of 542.58 g/mol, XLogP of 0.17, 3 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,4R,7R,8S,9S,12R,13S,14R,17S)-2,14-diacetyloxy-3,8,9-trihydroxy-4,9,13-trimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-12-yl] acetate is sourced from PubChem (CID 163025576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).