(1R,15S,19R,20S)-19-hydroxy-15-(methoxymethyl)-1,3,11,12,18,19,20,21-octahydroyohimban-14-one

C21H24N2O3 — CID 15837740

IUPAC(1R,15S,19R,20S)-19-hydroxy-15-(methoxymethyl)-1,3,11,12,18,19,20,21-octahydroyohimban-14-one
SMILESCOC[C@]12C=CC[C@@H](O)[C@H]1C[C@@H]1c3[nH]c4ccccc4c3CCN1C2=O
InChIInChI=1S/C21H24N2O3/c1-26-12-21-9-4-7-18(24)15(21)11-17-19-14(8-10-23(17)20(21)25)13-5-2-3-6-16(13)22-19/h2-6,9,15,17-18,22,24H,7-8,10-12H2,1H3/t15-,17-,18-,21-/m1/s1
InChIKeyMAQUYJFYFNFCGP-QTQZEZTPSA-N
MW352.43 g/mol
LogP2.57
Rot. Bonds2

About (1R,15S,19R,20S)-19-hydroxy-15-(methoxymethyl)-1,3,11,12,18,19,20,21-octahydroyohimban-14-one

(1R,15S,19R,20S)-19-hydroxy-15-(methoxymethyl)-1,3,11,12,18,19,20,21-octahydroyohimban-14-one (PubChem CID 15837740) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is (1R,15S,19R,20S)-19-hydroxy-15-(methoxymethyl)-1,3,11,12,18,19,20,21-octahydroyohimban-14-one.

Molecular Properties

Compound Name(1R,15S,19R,20S)-19-hydroxy-15-(methoxymethyl)-1,3,11,12,18,19,20,21-octahydroyohimban-14-one
PubChem CID15837740
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name(1R,15S,19R,20S)-19-hydroxy-15-(methoxymethyl)-1,3,11,12,18,19,20,21-octahydroyohimban-14-one
SMILESCOC[C@]12C=CC[C@@H](O)[C@H]1C[C@@H]1c3[nH]c4ccccc4c3CCN1C2=O
InChIInChI=1S/C21H24N2O3/c1-26-12-21-9-4-7-18(24)15(21)11-17-19-14(8-10-23(17)20(21)25)13-5-2-3-6-16(13)22-19/h2-6,9,15,17-18,22,24H,7-8,10-12H2,1H3/t15-,17-,18-,21-/m1/s1
InChIKeyMAQUYJFYFNFCGP-QTQZEZTPSA-N
XLogP2.57
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 78144140
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CID 11809837
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Frequently Asked Questions

What is the IUPAC name of (1R,15S,19R,20S)-19-hydroxy-15-(methoxymethyl)-1,3,11,12,18,19,20,21-octahydroyohimban-14-one?
The IUPAC name of (1R,15S,19R,20S)-19-hydroxy-15-(methoxymethyl)-1,3,11,12,18,19,20,21-octahydroyohimban-14-one (CID 15837740) is (1R,15S,19R,20S)-19-hydroxy-15-(methoxymethyl)-1,3,11,12,18,19,20,21-octahydroyohimban-14-one.
What is the SMILES notation for (1R,15S,19R,20S)-19-hydroxy-15-(methoxymethyl)-1,3,11,12,18,19,20,21-octahydroyohimban-14-one?
The canonical SMILES for (1R,15S,19R,20S)-19-hydroxy-15-(methoxymethyl)-1,3,11,12,18,19,20,21-octahydroyohimban-14-one is COC[C@]12C=CC[C@@H](O)[C@H]1C[C@@H]1c3[nH]c4ccccc4c3CCN1C2=O.
What is the InChIKey of (1R,15S,19R,20S)-19-hydroxy-15-(methoxymethyl)-1,3,11,12,18,19,20,21-octahydroyohimban-14-one?
The InChIKey is MAQUYJFYFNFCGP-QTQZEZTPSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-26-12-21-9-4-7-18(24)15(21)11-17-19-14(8-10-23(17)20(21)25)13-5-2-3-6-16(13)22-19/h2-6,9,15,17-18,22,24H,7-8,10-12H2,1H3/t15-,17-,18-,21-/m1/s1.
What are the key properties of (1R,15S,19R,20S)-19-hydroxy-15-(methoxymethyl)-1,3,11,12,18,19,20,21-octahydroyohimban-14-one?
(1R,15S,19R,20S)-19-hydroxy-15-(methoxymethyl)-1,3,11,12,18,19,20,21-octahydroyohimban-14-one has a molecular weight of 352.43 g/mol, XLogP of 2.57, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,15S,19R,20S)-19-hydroxy-15-(methoxymethyl)-1,3,11,12,18,19,20,21-octahydroyohimban-14-one is sourced from PubChem (CID 15837740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).