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

C26H36O10 — CID 11706144

IUPAC[(1S,2S,3S,4R,7S,8Z,12S,13S,14S,17R)-2,14-diacetyloxy-3-hydroxy-4,9,13-trimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-8-ene-17,2'-oxirane]-12-yl] acetate
SMILESCC(=O)O[C@H]1CC/C(C)=C\[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@@H](OC(C)=O)[C@H]2[C@]3(CC[C@H](OC(C)=O)[C@]12C)CO3
InChIInChI=1S/C26H36O10/c1-13-7-8-18(33-15(3)27)24(6)19(34-16(4)28)9-10-25(12-32-25)21(24)22(35-17(5)29)26(31)14(2)23(30)36-20(26)11-13/h11,14,18-22,31H,7-10,12H2,1-6H3/b13-11-/t14-,18-,19-,20-,21+,22-,24-,25-,26-/m0/s1
InChIKeyBBSUFGRORDMNJA-WCPNWAJNSA-N
MW508.56 g/mol
LogP2.00
Rot. Bonds3

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

[(1S,2S,3S,4R,7S,8Z,12S,13S,14S,17R)-2,14-diacetyloxy-3-hydroxy-4,9,13-trimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-8-ene-17,2'-oxirane]-12-yl] acetate (PubChem CID 11706144) has the molecular formula C26H36O10 and a molecular weight of 508.56 g/mol. Its IUPAC name is [(1S,2S,3S,4R,7S,8Z,12S,13S,14S,17R)-2,14-diacetyloxy-3-hydroxy-4,9,13-trimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-8-ene-17,2'-oxirane]-12-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,3S,4R,7S,8Z,12S,13S,14S,17R)-2,14-diacetyloxy-3-hydroxy-4,9,13-trimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-8-ene-17,2'-oxirane]-12-yl] acetate
PubChem CID11706144
Molecular FormulaC26H36O10
Molecular Weight508.56 g/mol
Exact Mass508.23
IUPAC Name[(1S,2S,3S,4R,7S,8Z,12S,13S,14S,17R)-2,14-diacetyloxy-3-hydroxy-4,9,13-trimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-8-ene-17,2'-oxirane]-12-yl] acetate
SMILESCC(=O)O[C@H]1CC/C(C)=C\[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@@H](OC(C)=O)[C@H]2[C@]3(CC[C@H](OC(C)=O)[C@]12C)CO3
InChIInChI=1S/C26H36O10/c1-13-7-8-18(33-15(3)27)24(6)19(34-16(4)28)9-10-25(12-32-25)21(24)22(35-17(5)29)26(31)14(2)23(30)36-20(26)11-13/h11,14,18-22,31H,7-10,12H2,1-6H3/b13-11-/t14-,18-,19-,20-,21+,22-,24-,25-,26-/m0/s1
InChIKeyBBSUFGRORDMNJA-WCPNWAJNSA-N
XLogP2.00
TPSA137.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.56
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,4R,7S,8Z,12S,13S,14S,17R)-2,14-diacetyloxy-3-hydroxy-4,9,13-trimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-8-ene-17,2'-oxirane]-12-yl] acetate?
The IUPAC name of [(1S,2S,3S,4R,7S,8Z,12S,13S,14S,17R)-2,14-diacetyloxy-3-hydroxy-4,9,13-trimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-8-ene-17,2'-oxirane]-12-yl] acetate (CID 11706144) is [(1S,2S,3S,4R,7S,8Z,12S,13S,14S,17R)-2,14-diacetyloxy-3-hydroxy-4,9,13-trimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-8-ene-17,2'-oxirane]-12-yl] acetate.
What is the SMILES notation for [(1S,2S,3S,4R,7S,8Z,12S,13S,14S,17R)-2,14-diacetyloxy-3-hydroxy-4,9,13-trimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-8-ene-17,2'-oxirane]-12-yl] acetate?
The canonical SMILES for [(1S,2S,3S,4R,7S,8Z,12S,13S,14S,17R)-2,14-diacetyloxy-3-hydroxy-4,9,13-trimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-8-ene-17,2'-oxirane]-12-yl] acetate is CC(=O)O[C@H]1CC/C(C)=C\[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@@H](OC(C)=O)[C@H]2[C@]3(CC[C@H](OC(C)=O)[C@]12C)CO3.
What is the InChIKey of [(1S,2S,3S,4R,7S,8Z,12S,13S,14S,17R)-2,14-diacetyloxy-3-hydroxy-4,9,13-trimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-8-ene-17,2'-oxirane]-12-yl] acetate?
The InChIKey is BBSUFGRORDMNJA-WCPNWAJNSA-N. The full InChI is InChI=1S/C26H36O10/c1-13-7-8-18(33-15(3)27)24(6)19(34-16(4)28)9-10-25(12-32-25)21(24)22(35-17(5)29)26(31)14(2)23(30)36-20(26)11-13/h11,14,18-22,31H,7-10,12H2,1-6H3/b13-11-/t14-,18-,19-,20-,21+,22-,24-,25-,26-/m0/s1.
What are the key properties of [(1S,2S,3S,4R,7S,8Z,12S,13S,14S,17R)-2,14-diacetyloxy-3-hydroxy-4,9,13-trimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-8-ene-17,2'-oxirane]-12-yl] acetate?
[(1S,2S,3S,4R,7S,8Z,12S,13S,14S,17R)-2,14-diacetyloxy-3-hydroxy-4,9,13-trimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-8-ene-17,2'-oxirane]-12-yl] acetate has a molecular weight of 508.56 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,4R,7S,8Z,12S,13S,14S,17R)-2,14-diacetyloxy-3-hydroxy-4,9,13-trimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-8-ene-17,2'-oxirane]-12-yl] acetate is sourced from PubChem (CID 11706144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).