(15S,20S)-1-prop-2-enyl-3,11,12,14,15,16,17,19,20,21-decahydroyohimban-18-one

C22H26N2O — CID 70159214

IUPAC(15S,20S)-1-prop-2-enyl-3,11,12,14,15,16,17,19,20,21-decahydroyohimban-18-one
SMILESC=CCC12C[C@H]3CC(=O)CC[C@@H]3CN1CCc1c2[nH]c2ccccc12
InChIInChI=1S/C22H26N2O/c1-2-10-22-13-16-12-17(25)8-7-15(16)14-24(22)11-9-19-18-5-3-4-6-20(18)23-21(19)22/h2-6,15-16,23H,1,7-14H2/t15-,16-,22?/m1/s1
InChIKeyWDPRJFUEWHGCDS-AXJGWOQESA-N
MW334.46 g/mol
LogP4.19
Rot. Bonds2

About (15S,20S)-1-prop-2-enyl-3,11,12,14,15,16,17,19,20,21-decahydroyohimban-18-one

(15S,20S)-1-prop-2-enyl-3,11,12,14,15,16,17,19,20,21-decahydroyohimban-18-one (PubChem CID 70159214) has the molecular formula C22H26N2O and a molecular weight of 334.46 g/mol. Its IUPAC name is (15S,20S)-1-prop-2-enyl-3,11,12,14,15,16,17,19,20,21-decahydroyohimban-18-one.

Molecular Properties

Compound Name(15S,20S)-1-prop-2-enyl-3,11,12,14,15,16,17,19,20,21-decahydroyohimban-18-one
PubChem CID70159214
Molecular FormulaC22H26N2O
Molecular Weight334.46 g/mol
Exact Mass334.20
IUPAC Name(15S,20S)-1-prop-2-enyl-3,11,12,14,15,16,17,19,20,21-decahydroyohimban-18-one
SMILESC=CCC12C[C@H]3CC(=O)CC[C@@H]3CN1CCc1c2[nH]c2ccccc12
InChIInChI=1S/C22H26N2O/c1-2-10-22-13-16-12-17(25)8-7-15(16)14-24(22)11-9-19-18-5-3-4-6-20(18)23-21(19)22/h2-6,15-16,23H,1,7-14H2/t15-,16-,22?/m1/s1
InChIKeyWDPRJFUEWHGCDS-AXJGWOQESA-N
XLogP4.19
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 20703677
(1S)-17-[(3,4-dimethoxyphenyl)methylidene]-1-methyl-11,12,14,15,16,19,20,21-octahydro-3H-yohimban-18-one
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(17E)-17-[(3-methoxyphenyl)methylidene]-1-methyl-11,12,14,15,16,19,20,21-octahydro-3H-yohimban-18-one
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(NE)-N-[(1S,17E)-17-benzylidene-1-methyl-11,12,14,15,16,19,20,21-octahydro-3H-yohimban-18-ylidene]hydroxylamine
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(1S)-1-methyl-11,12,14,21-tetrahydro-3H-yohimban
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Frequently Asked Questions

What is the IUPAC name of (15S,20S)-1-prop-2-enyl-3,11,12,14,15,16,17,19,20,21-decahydroyohimban-18-one?
The IUPAC name of (15S,20S)-1-prop-2-enyl-3,11,12,14,15,16,17,19,20,21-decahydroyohimban-18-one (CID 70159214) is (15S,20S)-1-prop-2-enyl-3,11,12,14,15,16,17,19,20,21-decahydroyohimban-18-one.
What is the SMILES notation for (15S,20S)-1-prop-2-enyl-3,11,12,14,15,16,17,19,20,21-decahydroyohimban-18-one?
The canonical SMILES for (15S,20S)-1-prop-2-enyl-3,11,12,14,15,16,17,19,20,21-decahydroyohimban-18-one is C=CCC12C[C@H]3CC(=O)CC[C@@H]3CN1CCc1c2[nH]c2ccccc12.
What is the InChIKey of (15S,20S)-1-prop-2-enyl-3,11,12,14,15,16,17,19,20,21-decahydroyohimban-18-one?
The InChIKey is WDPRJFUEWHGCDS-AXJGWOQESA-N. The full InChI is InChI=1S/C22H26N2O/c1-2-10-22-13-16-12-17(25)8-7-15(16)14-24(22)11-9-19-18-5-3-4-6-20(18)23-21(19)22/h2-6,15-16,23H,1,7-14H2/t15-,16-,22?/m1/s1.
What are the key properties of (15S,20S)-1-prop-2-enyl-3,11,12,14,15,16,17,19,20,21-decahydroyohimban-18-one?
(15S,20S)-1-prop-2-enyl-3,11,12,14,15,16,17,19,20,21-decahydroyohimban-18-one has a molecular weight of 334.46 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (15S,20S)-1-prop-2-enyl-3,11,12,14,15,16,17,19,20,21-decahydroyohimban-18-one is sourced from PubChem (CID 70159214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).