methyl (1S,15R,18S,19R,20S)-18-hydroxy-1,9,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate

C21H26N2O3 — CID 152743211

IUPACmethyl (1S,15R,18S,19R,20S)-18-hydroxy-1,9,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2C[C@H]3C4=C(CCN3C[C@@H]2CC[C@@H]1O)C1C=CC=CC1=N4
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/h2-5,12-13,15,17-19,24H,6-11H2,1H3/t12-,13?,15-,17-,18-,19+/m0/s1
InChIKeyQQBMUPXTGIERIL-UEOWDSMUSA-N
MW354.45 g/mol
LogP2.09
Rot. Bonds1

About methyl (1S,15R,18S,19R,20S)-18-hydroxy-1,9,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate

methyl (1S,15R,18S,19R,20S)-18-hydroxy-1,9,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate (PubChem CID 152743211) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is methyl (1S,15R,18S,19R,20S)-18-hydroxy-1,9,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate.

Molecular Properties

Compound Namemethyl (1S,15R,18S,19R,20S)-18-hydroxy-1,9,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
PubChem CID152743211
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Namemethyl (1S,15R,18S,19R,20S)-18-hydroxy-1,9,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2C[C@H]3C4=C(CCN3C[C@@H]2CC[C@@H]1O)C1C=CC=CC1=N4
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/h2-5,12-13,15,17-19,24H,6-11H2,1H3/t12-,13?,15-,17-,18-,19+/m0/s1
InChIKeyQQBMUPXTGIERIL-UEOWDSMUSA-N
XLogP2.09
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 ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (1S,15R,18S,19R,20S)-18-hydroxy-1,9,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,15R,18S,19R,20S)-18-hydroxy-1,9,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate?
The IUPAC name of methyl (1S,15R,18S,19R,20S)-18-hydroxy-1,9,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate (CID 152743211) is methyl (1S,15R,18S,19R,20S)-18-hydroxy-1,9,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate.
What is the SMILES notation for methyl (1S,15R,18S,19R,20S)-18-hydroxy-1,9,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate?
The canonical SMILES for methyl (1S,15R,18S,19R,20S)-18-hydroxy-1,9,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate is COC(=O)[C@@H]1[C@H]2C[C@H]3C4=C(CCN3C[C@@H]2CC[C@@H]1O)C1C=CC=CC1=N4.
What is the InChIKey of methyl (1S,15R,18S,19R,20S)-18-hydroxy-1,9,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate?
The InChIKey is QQBMUPXTGIERIL-UEOWDSMUSA-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/h2-5,12-13,15,17-19,24H,6-11H2,1H3/t12-,13?,15-,17-,18-,19+/m0/s1.
What are the key properties of methyl (1S,15R,18S,19R,20S)-18-hydroxy-1,9,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate?
methyl (1S,15R,18S,19R,20S)-18-hydroxy-1,9,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate has a molecular weight of 354.45 g/mol, XLogP of 2.09, 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,19R,20S)-18-hydroxy-1,9,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate is sourced from PubChem (CID 152743211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).