[(1S,2S,3R,4R,7S,8R,9R,12S,13S,14S,17R)-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 11541163

IUPAC[(1S,2S,3R,4R,7S,8R,9R,12S,13S,14S,17R)-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]1CC[C@]2(CO2)[C@@H]2[C@H](OC(C)=O)[C@]3(O)[C@@H](C)C(=O)O[C@H]3[C@@H](O)[C@](C)(O)CC[C@H](OC(C)=O)[C@@]12C
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-SEILVQEKSA-N
MW542.58 g/mol
LogP0.17
Rot. Bonds3

About [(1S,2S,3R,4R,7S,8R,9R,12S,13S,14S,17R)-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

[(1S,2S,3R,4R,7S,8R,9R,12S,13S,14S,17R)-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 11541163) has the molecular formula C26H38O12 and a molecular weight of 542.58 g/mol. Its IUPAC name is [(1S,2S,3R,4R,7S,8R,9R,12S,13S,14S,17R)-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[(1S,2S,3R,4R,7S,8R,9R,12S,13S,14S,17R)-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 CID11541163
Molecular FormulaC26H38O12
Molecular Weight542.58 g/mol
Exact Mass542.24
IUPAC Name[(1S,2S,3R,4R,7S,8R,9R,12S,13S,14S,17R)-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]1CC[C@]2(CO2)[C@@H]2[C@H](OC(C)=O)[C@]3(O)[C@@H](C)C(=O)O[C@H]3[C@@H](O)[C@](C)(O)CC[C@H](OC(C)=O)[C@@]12C
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-SEILVQEKSA-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 [(1S,2S,3R,4R,7S,8R,9R,12S,13S,14S,17R)-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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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4R,7S,8R,9R,12S,13S,14S,17R)-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 [(1S,2S,3R,4R,7S,8R,9R,12S,13S,14S,17R)-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 11541163) is [(1S,2S,3R,4R,7S,8R,9R,12S,13S,14S,17R)-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 [(1S,2S,3R,4R,7S,8R,9R,12S,13S,14S,17R)-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 [(1S,2S,3R,4R,7S,8R,9R,12S,13S,14S,17R)-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]1CC[C@]2(CO2)[C@@H]2[C@H](OC(C)=O)[C@]3(O)[C@@H](C)C(=O)O[C@H]3[C@@H](O)[C@](C)(O)CC[C@H](OC(C)=O)[C@@]12C.
What is the InChIKey of [(1S,2S,3R,4R,7S,8R,9R,12S,13S,14S,17R)-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-SEILVQEKSA-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 [(1S,2S,3R,4R,7S,8R,9R,12S,13S,14S,17R)-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?
[(1S,2S,3R,4R,7S,8R,9R,12S,13S,14S,17R)-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 [(1S,2S,3R,4R,7S,8R,9R,12S,13S,14S,17R)-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 11541163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).