methyl (4aS,5R,9R,13bR)-9-acetyloxy-11,12-dimethoxy-5-methylsulfonyloxy-3,6-dioxo-1,2,4,5,8,9-hexahydroindolo[7a,1-a]isoquinoline-4a-carboxylate

C23H27NO11S — CID 10602173

IUPACmethyl (4aS,5R,9R,13bR)-9-acetyloxy-11,12-dimethoxy-5-methylsulfonyloxy-3,6-dioxo-1,2,4,5,8,9-hexahydroindolo[7a,1-a]isoquinoline-4a-carboxylate
SMILESCOC(=O)[C@@]12CC(=O)CC[C@@]13c1cc(OC)c(OC)cc1[C@@H](OC(C)=O)CN3C(=O)[C@@H]2OS(C)(=O)=O
InChIInChI=1S/C23H27NO11S/c1-12(25)34-18-11-24-20(27)19(35-36(5,29)30)22(21(28)33-4)10-13(26)6-7-23(22,24)15-9-17(32-3)16(31-2)8-14(15)18/h8-9,18-19H,6-7,10-11H2,1-5H3/t18-,19-,22-,23+/m0/s1
InChIKeyPGZJDMNCIXSFTC-DHNNRRLOSA-N
MW525.53 g/mol
LogP0.62
Rot. Bonds6

About methyl (4aS,5R,9R,13bR)-9-acetyloxy-11,12-dimethoxy-5-methylsulfonyloxy-3,6-dioxo-1,2,4,5,8,9-hexahydroindolo[7a,1-a]isoquinoline-4a-carboxylate

methyl (4aS,5R,9R,13bR)-9-acetyloxy-11,12-dimethoxy-5-methylsulfonyloxy-3,6-dioxo-1,2,4,5,8,9-hexahydroindolo[7a,1-a]isoquinoline-4a-carboxylate (PubChem CID 10602173) has the molecular formula C23H27NO11S and a molecular weight of 525.53 g/mol. Its IUPAC name is methyl (4aS,5R,9R,13bR)-9-acetyloxy-11,12-dimethoxy-5-methylsulfonyloxy-3,6-dioxo-1,2,4,5,8,9-hexahydroindolo[7a,1-a]isoquinoline-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,5R,9R,13bR)-9-acetyloxy-11,12-dimethoxy-5-methylsulfonyloxy-3,6-dioxo-1,2,4,5,8,9-hexahydroindolo[7a,1-a]isoquinoline-4a-carboxylate
PubChem CID10602173
Molecular FormulaC23H27NO11S
Molecular Weight525.53 g/mol
Exact Mass525.13
IUPAC Namemethyl (4aS,5R,9R,13bR)-9-acetyloxy-11,12-dimethoxy-5-methylsulfonyloxy-3,6-dioxo-1,2,4,5,8,9-hexahydroindolo[7a,1-a]isoquinoline-4a-carboxylate
SMILESCOC(=O)[C@@]12CC(=O)CC[C@@]13c1cc(OC)c(OC)cc1[C@@H](OC(C)=O)CN3C(=O)[C@@H]2OS(C)(=O)=O
InChIInChI=1S/C23H27NO11S/c1-12(25)34-18-11-24-20(27)19(35-36(5,29)30)22(21(28)33-4)10-13(26)6-7-23(22,24)15-9-17(32-3)16(31-2)8-14(15)18/h8-9,18-19H,6-7,10-11H2,1-5H3/t18-,19-,22-,23+/m0/s1
InChIKeyPGZJDMNCIXSFTC-DHNNRRLOSA-N
XLogP0.62
TPSA151.81 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.53
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methyl (4aS,5R,9R,13bR)-9-acetyloxy-11,12-dimethoxy-5-methylsulfonyloxy-3,6-dioxo-1,2,4,5,8,9-hexahydroindolo[7a,1-a]isoquinoline-4a-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl (4aS,5R,13bR)-11,12-dimethoxy-5-methylsulfonyloxy-3,6-dioxo-1,2,4,5-tetrahydroindolo[7a,1-a]isoquinoline-4a-carboxylate
CID 10624036
methyl 11,12-dimethoxy-3,6-dioxo-1,2,4,5,8,9-hexahydroindolo[7a,1-a]isoquinoline-4a-carboxylate
CID 11632164
dimethyl (4aS,5S,8S,13bR)-11,12-dimethoxy-5-methylsulfonyloxy-2,6-dioxo-1,5,8,9-tetrahydroindolo[7a,1-a]isoquinoline-4a,8-dicarboxylate
CID 10346692
[(8R,9S,13S,14S)-3-acetyloxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate
CID 22296491
(1-acetyloxy-2,10,11-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-4-yl) acetate
CID 74039794
(5-bromo-2',3-dioxospiro[1H-indene-2,5'-cyclohexane]-1'-yl) acetate
CID 123230128
1-(2-bromo-4,5-dimethoxyphenyl)cyclopropan-1-ol
CID 117435002
[(1S,10S,12R,16R)-16-hydroxy-4,5-dimethoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-12-yl] acetate
CID 162974017
(2S,6R)-15,16-dimethoxy-10-azatetracyclo[11.4.0.02,6.06,10]heptadeca-1(17),13,15-trien-4-one
CID 139039033
methyl 2-[(1S)-6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 7063225
dimethyl 2-(1,3-benzodioxol-5-yl)-4-oxocyclohexane-1,1-dicarboxylate
CID 4919197
(1S,13R)-4,5-dimethoxy-14-oxa-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-11,15-dione
CID 11808847

Frequently Asked Questions

What is the IUPAC name of methyl (4aS,5R,9R,13bR)-9-acetyloxy-11,12-dimethoxy-5-methylsulfonyloxy-3,6-dioxo-1,2,4,5,8,9-hexahydroindolo[7a,1-a]isoquinoline-4a-carboxylate?
The IUPAC name of methyl (4aS,5R,9R,13bR)-9-acetyloxy-11,12-dimethoxy-5-methylsulfonyloxy-3,6-dioxo-1,2,4,5,8,9-hexahydroindolo[7a,1-a]isoquinoline-4a-carboxylate (CID 10602173) is methyl (4aS,5R,9R,13bR)-9-acetyloxy-11,12-dimethoxy-5-methylsulfonyloxy-3,6-dioxo-1,2,4,5,8,9-hexahydroindolo[7a,1-a]isoquinoline-4a-carboxylate.
What is the SMILES notation for methyl (4aS,5R,9R,13bR)-9-acetyloxy-11,12-dimethoxy-5-methylsulfonyloxy-3,6-dioxo-1,2,4,5,8,9-hexahydroindolo[7a,1-a]isoquinoline-4a-carboxylate?
The canonical SMILES for methyl (4aS,5R,9R,13bR)-9-acetyloxy-11,12-dimethoxy-5-methylsulfonyloxy-3,6-dioxo-1,2,4,5,8,9-hexahydroindolo[7a,1-a]isoquinoline-4a-carboxylate is COC(=O)[C@@]12CC(=O)CC[C@@]13c1cc(OC)c(OC)cc1[C@@H](OC(C)=O)CN3C(=O)[C@@H]2OS(C)(=O)=O.
What is the InChIKey of methyl (4aS,5R,9R,13bR)-9-acetyloxy-11,12-dimethoxy-5-methylsulfonyloxy-3,6-dioxo-1,2,4,5,8,9-hexahydroindolo[7a,1-a]isoquinoline-4a-carboxylate?
The InChIKey is PGZJDMNCIXSFTC-DHNNRRLOSA-N. The full InChI is InChI=1S/C23H27NO11S/c1-12(25)34-18-11-24-20(27)19(35-36(5,29)30)22(21(28)33-4)10-13(26)6-7-23(22,24)15-9-17(32-3)16(31-2)8-14(15)18/h8-9,18-19H,6-7,10-11H2,1-5H3/t18-,19-,22-,23+/m0/s1.
What are the key properties of methyl (4aS,5R,9R,13bR)-9-acetyloxy-11,12-dimethoxy-5-methylsulfonyloxy-3,6-dioxo-1,2,4,5,8,9-hexahydroindolo[7a,1-a]isoquinoline-4a-carboxylate?
methyl (4aS,5R,9R,13bR)-9-acetyloxy-11,12-dimethoxy-5-methylsulfonyloxy-3,6-dioxo-1,2,4,5,8,9-hexahydroindolo[7a,1-a]isoquinoline-4a-carboxylate has a molecular weight of 525.53 g/mol, XLogP of 0.62, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,5R,9R,13bR)-9-acetyloxy-11,12-dimethoxy-5-methylsulfonyloxy-3,6-dioxo-1,2,4,5,8,9-hexahydroindolo[7a,1-a]isoquinoline-4a-carboxylate is sourced from PubChem (CID 10602173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).