methyl 17-hydroxy-6,18-dimethoxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate

C23H30N2O5 — CID 24868504

IUPACmethyl 17-hydroxy-6,18-dimethoxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
SMILESCOC(=O)C1C2CC3C4N=c5cc(OC)ccc5=C4CCN3CC2CC(O)C1OC
InChIInChI=1S/C23H30N2O5/c1-28-13-4-5-14-15-6-7-25-11-12-8-19(26)22(29-2)20(23(27)30-3)16(12)10-18(25)21(15)24-17(14)9-13/h4-5,9,12,16,18-22,26H,6-8,10-11H2,1-3H3
InChIKeyUCKZXCCRCSGZJM-UHFFFAOYSA-N
MW414.50 g/mol
LogP0.13
Rot. Bonds3

About methyl 17-hydroxy-6,18-dimethoxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate

methyl 17-hydroxy-6,18-dimethoxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate (PubChem CID 24868504) has the molecular formula C23H30N2O5 and a molecular weight of 414.50 g/mol. Its IUPAC name is methyl 17-hydroxy-6,18-dimethoxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate.

Molecular Properties

Compound Namemethyl 17-hydroxy-6,18-dimethoxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
PubChem CID24868504
Molecular FormulaC23H30N2O5
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC Namemethyl 17-hydroxy-6,18-dimethoxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
SMILESCOC(=O)C1C2CC3C4N=c5cc(OC)ccc5=C4CCN3CC2CC(O)C1OC
InChIInChI=1S/C23H30N2O5/c1-28-13-4-5-14-15-6-7-25-11-12-8-19(26)22(29-2)20(23(27)30-3)16(12)10-18(25)21(15)24-17(14)9-13/h4-5,9,12,16,18-22,26H,6-8,10-11H2,1-3H3
InChIKeyUCKZXCCRCSGZJM-UHFFFAOYSA-N
XLogP0.13
TPSA80.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 17-hydroxy-6,18-dimethoxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 17-hydroxy-6,18-dimethoxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate?
The IUPAC name of methyl 17-hydroxy-6,18-dimethoxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate (CID 24868504) is methyl 17-hydroxy-6,18-dimethoxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate.
What is the SMILES notation for methyl 17-hydroxy-6,18-dimethoxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate?
The canonical SMILES for methyl 17-hydroxy-6,18-dimethoxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate is COC(=O)C1C2CC3C4N=c5cc(OC)ccc5=C4CCN3CC2CC(O)C1OC.
What is the InChIKey of methyl 17-hydroxy-6,18-dimethoxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate?
The InChIKey is UCKZXCCRCSGZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5/c1-28-13-4-5-14-15-6-7-25-11-12-8-19(26)22(29-2)20(23(27)30-3)16(12)10-18(25)21(15)24-17(14)9-13/h4-5,9,12,16,18-22,26H,6-8,10-11H2,1-3H3.
What are the key properties of methyl 17-hydroxy-6,18-dimethoxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate?
methyl 17-hydroxy-6,18-dimethoxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate has a molecular weight of 414.50 g/mol, XLogP of 0.13, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 17-hydroxy-6,18-dimethoxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate is sourced from PubChem (CID 24868504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).