[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl] dihydrogen phosphate;[[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl]oxy-hydroxyphosphoryl]oxymethyl 2-methylpropanoate

C39H56N2O14P2 — CID 175997312

IUPAC[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl] dihydrogen phosphate;[[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl]oxy-hydroxyphosphoryl]oxymethyl 2-methylpropanoate
SMILESCOc1ccc([C@@]23CCC(OP(=O)(O)O)=C[C@@H]2N(C)CC3)cc1OC.COc1ccc([C@@]23CCC(OP(=O)(O)OCOC(=O)C(C)C)=C[C@@H]2N(C)CC3)cc1OC
InChIInChI=1S/C22H32NO8P.C17H24NO6P/c1-15(2)21(24)29-14-30-32(25,26)31-17-8-9-22(10-11-23(3)20(22)13-17)16-6-7-18(27-4)19(12-16)28-5;1-18-9-8-17(12-4-5-14(22-2)15(10-12)23-3)7-6-13(11-16(17)18)24-25(19,20)21/h6-7,12-13,15,20H,8-11,14H2,1-5H3,(H,25,26);4-5,10-11,16H,6-9H2,1-3H3,(H2,19,20,21)/t20-,22-;16-,17-/m00/s1
InChIKeySVFXLJDXJMHRKO-VEHXONRHSA-N
MW838.83 g/mol
LogP6.05
Rot. Bonds14

About [(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl] dihydrogen phosphate;[[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl]oxy-hydroxyphosphoryl]oxymethyl 2-methylpropanoate

[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl] dihydrogen phosphate;[[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl]oxy-hydroxyphosphoryl]oxymethyl 2-methylpropanoate (PubChem CID 175997312) has the molecular formula C39H56N2O14P2 and a molecular weight of 838.83 g/mol. Its IUPAC name is [(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl] dihydrogen phosphate;[[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl]oxy-hydroxyphosphoryl]oxymethyl 2-methylpropanoate.

Molecular Properties

Compound Name[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl] dihydrogen phosphate;[[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl]oxy-hydroxyphosphoryl]oxymethyl 2-methylpropanoate
PubChem CID175997312
Molecular FormulaC39H56N2O14P2
Molecular Weight838.83 g/mol
Exact Mass838.32
IUPAC Name[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl] dihydrogen phosphate;[[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl]oxy-hydroxyphosphoryl]oxymethyl 2-methylpropanoate
SMILESCOc1ccc([C@@]23CCC(OP(=O)(O)O)=C[C@@H]2N(C)CC3)cc1OC.COc1ccc([C@@]23CCC(OP(=O)(O)OCOC(=O)C(C)C)=C[C@@H]2N(C)CC3)cc1OC
InChIInChI=1S/C22H32NO8P.C17H24NO6P/c1-15(2)21(24)29-14-30-32(25,26)31-17-8-9-22(10-11-23(3)20(22)13-17)16-6-7-18(27-4)19(12-16)28-5;1-18-9-8-17(12-4-5-14(22-2)15(10-12)23-3)7-6-13(11-16(17)18)24-25(19,20)21/h6-7,12-13,15,20H,8-11,14H2,1-5H3,(H,25,26);4-5,10-11,16H,6-9H2,1-3H3,(H2,19,20,21)/t20-,22-;16-,17-/m00/s1
InChIKeySVFXLJDXJMHRKO-VEHXONRHSA-N
XLogP6.05
TPSA192.22 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500838.83
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl] dihydrogen phosphate;[[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl]oxy-hydroxyphosphoryl]oxymethyl 2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl] dihydrogen phosphate;[[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl]oxy-hydroxyphosphoryl]oxymethyl 2-methylpropanoate?
The IUPAC name of [(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl] dihydrogen phosphate;[[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl]oxy-hydroxyphosphoryl]oxymethyl 2-methylpropanoate (CID 175997312) is [(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl] dihydrogen phosphate;[[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl]oxy-hydroxyphosphoryl]oxymethyl 2-methylpropanoate.
What is the SMILES notation for [(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl] dihydrogen phosphate;[[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl]oxy-hydroxyphosphoryl]oxymethyl 2-methylpropanoate?
The canonical SMILES for [(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl] dihydrogen phosphate;[[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl]oxy-hydroxyphosphoryl]oxymethyl 2-methylpropanoate is COc1ccc([C@@]23CCC(OP(=O)(O)O)=C[C@@H]2N(C)CC3)cc1OC.COc1ccc([C@@]23CCC(OP(=O)(O)OCOC(=O)C(C)C)=C[C@@H]2N(C)CC3)cc1OC.
What is the InChIKey of [(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl] dihydrogen phosphate;[[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl]oxy-hydroxyphosphoryl]oxymethyl 2-methylpropanoate?
The InChIKey is SVFXLJDXJMHRKO-VEHXONRHSA-N. The full InChI is InChI=1S/C22H32NO8P.C17H24NO6P/c1-15(2)21(24)29-14-30-32(25,26)31-17-8-9-22(10-11-23(3)20(22)13-17)16-6-7-18(27-4)19(12-16)28-5;1-18-9-8-17(12-4-5-14(22-2)15(10-12)23-3)7-6-13(11-16(17)18)24-25(19,20)21/h6-7,12-13,15,20H,8-11,14H2,1-5H3,(H,25,26);4-5,10-11,16H,6-9H2,1-3H3,(H2,19,20,21)/t20-,22-;16-,17-/m00/s1.
What are the key properties of [(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl] dihydrogen phosphate;[[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl]oxy-hydroxyphosphoryl]oxymethyl 2-methylpropanoate?
[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl] dihydrogen phosphate;[[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl]oxy-hydroxyphosphoryl]oxymethyl 2-methylpropanoate has a molecular weight of 838.83 g/mol, XLogP of 6.05, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl] dihydrogen phosphate;[[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl]oxy-hydroxyphosphoryl]oxymethyl 2-methylpropanoate is sourced from PubChem (CID 175997312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).