17,18,19-trimethyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban

C22H30N2 — CID 20703681

IUPAC17,18,19-trimethyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban
SMILESCC1CC2CN3CCc4c([nH]c5ccccc45)C3CC2C(C)C1C
InChIInChI=1S/C22H30N2/c1-13-10-16-12-24-9-8-18-17-6-4-5-7-20(17)23-22(18)21(24)11-19(16)15(3)14(13)2/h4-7,13-16,19,21,23H,8-12H2,1-3H3
InChIKeyDDCRVOWNIGIIEX-UHFFFAOYSA-N
MW322.50 g/mol
LogP5.02
Rot. Bonds

About 17,18,19-trimethyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban

17,18,19-trimethyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban (PubChem CID 20703681) has the molecular formula C22H30N2 and a molecular weight of 322.50 g/mol. Its IUPAC name is 17,18,19-trimethyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban.

Molecular Properties

Compound Name17,18,19-trimethyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban
PubChem CID20703681
Molecular FormulaC22H30N2
Molecular Weight322.50 g/mol
Exact Mass322.24
IUPAC Name17,18,19-trimethyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban
SMILESCC1CC2CN3CCc4c([nH]c5ccccc45)C3CC2C(C)C1C
InChIInChI=1S/C22H30N2/c1-13-10-16-12-24-9-8-18-17-6-4-5-7-20(17)23-22(18)21(24)11-19(16)15(3)14(13)2/h4-7,13-16,19,21,23H,8-12H2,1-3H3
InChIKeyDDCRVOWNIGIIEX-UHFFFAOYSA-N
XLogP5.02
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.50
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 17,18,19-trimethyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban with MolForge

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Related Compounds

methyl (1R,15S,17R,18S,19S,20S)-18-methoxy-17-methyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 59818443
methyl (1S,15S,18S,19R,20S)-18-methyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 158617037
(1S,15R,18S,19S,20S)-19-(hydroxymethyl)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-18-ol
CID 11023861
1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid
CID 21223288
methyl (1S,15R,17S,18R,19R,20S)-17,18-dihydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 101288058
(1S,15S,16S,18R,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraen-18-ol
CID 163186858
(111C)methyl (1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 135390911
[(1S,15S,18R,19R,20S)-18-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-yl]methanol
CID 95560164
methyl 18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 2866
methyl (15R,19S,20S)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 70820300
methyl (1S,15R,18S,19R,20R)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;hydrochloride
CID 131707600
methyl (1S,15R,19R,20S)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 67955926

Frequently Asked Questions

What is the IUPAC name of 17,18,19-trimethyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban?
The IUPAC name of 17,18,19-trimethyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban (CID 20703681) is 17,18,19-trimethyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban.
What is the SMILES notation for 17,18,19-trimethyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban?
The canonical SMILES for 17,18,19-trimethyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban is CC1CC2CN3CCc4c([nH]c5ccccc45)C3CC2C(C)C1C.
What is the InChIKey of 17,18,19-trimethyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban?
The InChIKey is DDCRVOWNIGIIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2/c1-13-10-16-12-24-9-8-18-17-6-4-5-7-20(17)23-22(18)21(24)11-19(16)15(3)14(13)2/h4-7,13-16,19,21,23H,8-12H2,1-3H3.
What are the key properties of 17,18,19-trimethyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban?
17,18,19-trimethyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban has a molecular weight of 322.50 g/mol, XLogP of 5.02, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 17,18,19-trimethyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban is sourced from PubChem (CID 20703681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).