4a-O-ethyl 8-O-(2-sulfanylidene-1-pyridinyl) (4aR,5R,8S,13bS)-5-hydroxy-11,12-dimethoxy-6-oxospiro[1,2,4,5,8,9-hexahydroindolo[7a,1-a]isoquinoline-3,2'-1,3-dioxolane]-4a,8-dicarboxylate

C29H32N2O10S — CID 10258022

IUPAC4a-O-ethyl 8-O-(2-sulfanylidene-1-pyridinyl) (4aR,5R,8S,13bS)-5-hydroxy-11,12-dimethoxy-6-oxospiro[1,2,4,5,8,9-hexahydroindolo[7a,1-a]isoquinoline-3,2'-1,3-dioxolane]-4a,8-dicarboxylate
SMILESCCOC(=O)[C@]12CC3(CC[C@]14c1cc(OC)c(OC)cc1C[C@@H](C(=O)On1ccccc1=S)N4C(=O)[C@@H]2O)OCCO3
InChIInChI=1S/C29H32N2O10S/c1-4-38-26(35)28-16-27(39-11-12-40-27)8-9-29(28)18-15-21(37-3)20(36-2)14-17(18)13-19(31(29)24(33)23(28)32)25(34)41-30-10-6-5-7-22(30)42/h5-7,10,14-15,19,23,32H,4,8-9,11-13,16H2,1-3H3/t19-,23-,28+,29-/m0/s1
InChIKeyHIOQEWMYOAFNDB-BFHHAOTISA-N
MW600.65 g/mol
LogP1.69
Rot. Bonds6

About 4a-O-ethyl 8-O-(2-sulfanylidene-1-pyridinyl) (4aR,5R,8S,13bS)-5-hydroxy-11,12-dimethoxy-6-oxospiro[1,2,4,5,8,9-hexahydroindolo[7a,1-a]isoquinoline-3,2'-1,3-dioxolane]-4a,8-dicarboxylate

4a-O-ethyl 8-O-(2-sulfanylidene-1-pyridinyl) (4aR,5R,8S,13bS)-5-hydroxy-11,12-dimethoxy-6-oxospiro[1,2,4,5,8,9-hexahydroindolo[7a,1-a]isoquinoline-3,2'-1,3-dioxolane]-4a,8-dicarboxylate (PubChem CID 10258022) has the molecular formula C29H32N2O10S and a molecular weight of 600.65 g/mol. Its IUPAC name is 4a-O-ethyl 8-O-(2-sulfanylidene-1-pyridinyl) (4aR,5R,8S,13bS)-5-hydroxy-11,12-dimethoxy-6-oxospiro[1,2,4,5,8,9-hexahydroindolo[7a,1-a]isoquinoline-3,2'-1,3-dioxolane]-4a,8-dicarboxylate.

Molecular Properties

Compound Name4a-O-ethyl 8-O-(2-sulfanylidene-1-pyridinyl) (4aR,5R,8S,13bS)-5-hydroxy-11,12-dimethoxy-6-oxospiro[1,2,4,5,8,9-hexahydroindolo[7a,1-a]isoquinoline-3,2'-1,3-dioxolane]-4a,8-dicarboxylate
PubChem CID10258022
Molecular FormulaC29H32N2O10S
Molecular Weight600.65 g/mol
Exact Mass600.18
IUPAC Name4a-O-ethyl 8-O-(2-sulfanylidene-1-pyridinyl) (4aR,5R,8S,13bS)-5-hydroxy-11,12-dimethoxy-6-oxospiro[1,2,4,5,8,9-hexahydroindolo[7a,1-a]isoquinoline-3,2'-1,3-dioxolane]-4a,8-dicarboxylate
SMILESCCOC(=O)[C@]12CC3(CC[C@]14c1cc(OC)c(OC)cc1C[C@@H](C(=O)On1ccccc1=S)N4C(=O)[C@@H]2O)OCCO3
InChIInChI=1S/C29H32N2O10S/c1-4-38-26(35)28-16-27(39-11-12-40-27)8-9-29(28)18-15-21(37-3)20(36-2)14-17(18)13-19(31(29)24(33)23(28)32)25(34)41-30-10-6-5-7-22(30)42/h5-7,10,14-15,19,23,32H,4,8-9,11-13,16H2,1-3H3/t19-,23-,28+,29-/m0/s1
InChIKeyHIOQEWMYOAFNDB-BFHHAOTISA-N
XLogP1.69
TPSA134.99 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.65
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4a-O-ethyl 8-O-(2-sulfanylidene-1-pyridinyl) (4aR,5R,8S,13bS)-5-hydroxy-11,12-dimethoxy-6-oxospiro[1,2,4,5,8,9-hexahydroindolo[7a,1-a]isoquinoline-3,2'-1,3-dioxolane]-4a,8-dicarboxylate 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 4a-O-ethyl 8-O-(2-sulfanylidene-1-pyridinyl) (4aR,5R,8S,13bS)-5-hydroxy-11,12-dimethoxy-6-oxospiro[1,2,4,5,8,9-hexahydroindolo[7a,1-a]isoquinoline-3,2'-1,3-dioxolane]-4a,8-dicarboxylate?
The IUPAC name of 4a-O-ethyl 8-O-(2-sulfanylidene-1-pyridinyl) (4aR,5R,8S,13bS)-5-hydroxy-11,12-dimethoxy-6-oxospiro[1,2,4,5,8,9-hexahydroindolo[7a,1-a]isoquinoline-3,2'-1,3-dioxolane]-4a,8-dicarboxylate (CID 10258022) is 4a-O-ethyl 8-O-(2-sulfanylidene-1-pyridinyl) (4aR,5R,8S,13bS)-5-hydroxy-11,12-dimethoxy-6-oxospiro[1,2,4,5,8,9-hexahydroindolo[7a,1-a]isoquinoline-3,2'-1,3-dioxolane]-4a,8-dicarboxylate.
What is the SMILES notation for 4a-O-ethyl 8-O-(2-sulfanylidene-1-pyridinyl) (4aR,5R,8S,13bS)-5-hydroxy-11,12-dimethoxy-6-oxospiro[1,2,4,5,8,9-hexahydroindolo[7a,1-a]isoquinoline-3,2'-1,3-dioxolane]-4a,8-dicarboxylate?
The canonical SMILES for 4a-O-ethyl 8-O-(2-sulfanylidene-1-pyridinyl) (4aR,5R,8S,13bS)-5-hydroxy-11,12-dimethoxy-6-oxospiro[1,2,4,5,8,9-hexahydroindolo[7a,1-a]isoquinoline-3,2'-1,3-dioxolane]-4a,8-dicarboxylate is CCOC(=O)[C@]12CC3(CC[C@]14c1cc(OC)c(OC)cc1C[C@@H](C(=O)On1ccccc1=S)N4C(=O)[C@@H]2O)OCCO3.
What is the InChIKey of 4a-O-ethyl 8-O-(2-sulfanylidene-1-pyridinyl) (4aR,5R,8S,13bS)-5-hydroxy-11,12-dimethoxy-6-oxospiro[1,2,4,5,8,9-hexahydroindolo[7a,1-a]isoquinoline-3,2'-1,3-dioxolane]-4a,8-dicarboxylate?
The InChIKey is HIOQEWMYOAFNDB-BFHHAOTISA-N. The full InChI is InChI=1S/C29H32N2O10S/c1-4-38-26(35)28-16-27(39-11-12-40-27)8-9-29(28)18-15-21(37-3)20(36-2)14-17(18)13-19(31(29)24(33)23(28)32)25(34)41-30-10-6-5-7-22(30)42/h5-7,10,14-15,19,23,32H,4,8-9,11-13,16H2,1-3H3/t19-,23-,28+,29-/m0/s1.
What are the key properties of 4a-O-ethyl 8-O-(2-sulfanylidene-1-pyridinyl) (4aR,5R,8S,13bS)-5-hydroxy-11,12-dimethoxy-6-oxospiro[1,2,4,5,8,9-hexahydroindolo[7a,1-a]isoquinoline-3,2'-1,3-dioxolane]-4a,8-dicarboxylate?
4a-O-ethyl 8-O-(2-sulfanylidene-1-pyridinyl) (4aR,5R,8S,13bS)-5-hydroxy-11,12-dimethoxy-6-oxospiro[1,2,4,5,8,9-hexahydroindolo[7a,1-a]isoquinoline-3,2'-1,3-dioxolane]-4a,8-dicarboxylate has a molecular weight of 600.65 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-O-ethyl 8-O-(2-sulfanylidene-1-pyridinyl) (4aR,5R,8S,13bS)-5-hydroxy-11,12-dimethoxy-6-oxospiro[1,2,4,5,8,9-hexahydroindolo[7a,1-a]isoquinoline-3,2'-1,3-dioxolane]-4a,8-dicarboxylate is sourced from PubChem (CID 10258022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).