methyl (1S,15R,18S,19S,20S)-18-hydroxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate

C21H26N2O3 — CID 24871295

IUPACmethyl (1S,15R,18S,19S,20S)-18-hydroxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2C[C@H]3C4N=c5ccccc5=C4CCN3C[C@@H]2CC[C@@H]1O
InChIInChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-20,24H,6-11H2,1H3/t12-,15-,17-,18-,19-,20?/m0/s1
InChIKeyDTQWIUSPBKTTAZ-HYWXWAKISA-N
MW354.45 g/mol
LogP0.49
Rot. Bonds1

About methyl (1S,15R,18S,19S,20S)-18-hydroxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate

methyl (1S,15R,18S,19S,20S)-18-hydroxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate (PubChem CID 24871295) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is methyl (1S,15R,18S,19S,20S)-18-hydroxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate.

Molecular Properties

Compound Namemethyl (1S,15R,18S,19S,20S)-18-hydroxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
PubChem CID24871295
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Namemethyl (1S,15R,18S,19S,20S)-18-hydroxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2C[C@H]3C4N=c5ccccc5=C4CCN3C[C@@H]2CC[C@@H]1O
InChIInChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-20,24H,6-11H2,1H3/t12-,15-,17-,18-,19-,20?/m0/s1
InChIKeyDTQWIUSPBKTTAZ-HYWXWAKISA-N
XLogP0.49
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (1S,15R,18S,19S,20S)-18-hydroxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate 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 methyl (1S,15R,18S,19S,20S)-18-hydroxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate?
The IUPAC name of methyl (1S,15R,18S,19S,20S)-18-hydroxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate (CID 24871295) is methyl (1S,15R,18S,19S,20S)-18-hydroxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate.
What is the SMILES notation for methyl (1S,15R,18S,19S,20S)-18-hydroxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate?
The canonical SMILES for methyl (1S,15R,18S,19S,20S)-18-hydroxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate is COC(=O)[C@H]1[C@H]2C[C@H]3C4N=c5ccccc5=C4CCN3C[C@@H]2CC[C@@H]1O.
What is the InChIKey of methyl (1S,15R,18S,19S,20S)-18-hydroxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate?
The InChIKey is DTQWIUSPBKTTAZ-HYWXWAKISA-N. The full InChI is InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-20,24H,6-11H2,1H3/t12-,15-,17-,18-,19-,20?/m0/s1.
What are the key properties of methyl (1S,15R,18S,19S,20S)-18-hydroxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate?
methyl (1S,15R,18S,19S,20S)-18-hydroxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate has a molecular weight of 354.45 g/mol, XLogP of 0.49, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,15R,18S,19S,20S)-18-hydroxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate is sourced from PubChem (CID 24871295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).