(1S,15R,17Z,20R)-17-benzylidene-3,11,12,14,15,16,18,19,20,21-decahydro-1H-yohimban-18-ol

C26H28N2O — CID 6444902

IUPAC(1S,15R,17Z,20R)-17-benzylidene-3,11,12,14,15,16,18,19,20,21-decahydro-1H-yohimban-18-ol
SMILESOC1C[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2C/C1=C/c1ccccc1
InChIInChI=1S/C26H28N2O/c29-25-15-18-14-24-26-22(21-8-4-5-9-23(21)27-26)10-11-28(24)16-20(18)13-19(25)12-17-6-2-1-3-7-17/h1-9,12,18,20,24-25,27,29H,10-11,13-16H2/b19-12-/t18-,20+,24+,25?/m1/s1
InChIKeyBRAKELMHNDSLJA-ZEMSXUJDSA-N
MW384.52 g/mol
LogP4.94
Rot. Bonds1

About (1S,15R,17Z,20R)-17-benzylidene-3,11,12,14,15,16,18,19,20,21-decahydro-1H-yohimban-18-ol

(1S,15R,17Z,20R)-17-benzylidene-3,11,12,14,15,16,18,19,20,21-decahydro-1H-yohimban-18-ol (PubChem CID 6444902) has the molecular formula C26H28N2O and a molecular weight of 384.52 g/mol. Its IUPAC name is (1S,15R,17Z,20R)-17-benzylidene-3,11,12,14,15,16,18,19,20,21-decahydro-1H-yohimban-18-ol.

Molecular Properties

Compound Name(1S,15R,17Z,20R)-17-benzylidene-3,11,12,14,15,16,18,19,20,21-decahydro-1H-yohimban-18-ol
PubChem CID6444902
Molecular FormulaC26H28N2O
Molecular Weight384.52 g/mol
Exact Mass384.22
IUPAC Name(1S,15R,17Z,20R)-17-benzylidene-3,11,12,14,15,16,18,19,20,21-decahydro-1H-yohimban-18-ol
SMILESOC1C[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2C/C1=C/c1ccccc1
InChIInChI=1S/C26H28N2O/c29-25-15-18-14-24-26-22(21-8-4-5-9-23(21)27-26)10-11-28(24)16-20(18)13-19(25)12-17-6-2-1-3-7-17/h1-9,12,18,20,24-25,27,29H,10-11,13-16H2/b19-12-/t18-,20+,24+,25?/m1/s1
InChIKeyBRAKELMHNDSLJA-ZEMSXUJDSA-N
XLogP4.94
TPSA39.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,15R,17Z,20R)-17-benzylidene-3,11,12,14,15,16,18,19,20,21-decahydro-1H-yohimban-18-ol?
The IUPAC name of (1S,15R,17Z,20R)-17-benzylidene-3,11,12,14,15,16,18,19,20,21-decahydro-1H-yohimban-18-ol (CID 6444902) is (1S,15R,17Z,20R)-17-benzylidene-3,11,12,14,15,16,18,19,20,21-decahydro-1H-yohimban-18-ol.
What is the SMILES notation for (1S,15R,17Z,20R)-17-benzylidene-3,11,12,14,15,16,18,19,20,21-decahydro-1H-yohimban-18-ol?
The canonical SMILES for (1S,15R,17Z,20R)-17-benzylidene-3,11,12,14,15,16,18,19,20,21-decahydro-1H-yohimban-18-ol is OC1C[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2C/C1=C/c1ccccc1.
What is the InChIKey of (1S,15R,17Z,20R)-17-benzylidene-3,11,12,14,15,16,18,19,20,21-decahydro-1H-yohimban-18-ol?
The InChIKey is BRAKELMHNDSLJA-ZEMSXUJDSA-N. The full InChI is InChI=1S/C26H28N2O/c29-25-15-18-14-24-26-22(21-8-4-5-9-23(21)27-26)10-11-28(24)16-20(18)13-19(25)12-17-6-2-1-3-7-17/h1-9,12,18,20,24-25,27,29H,10-11,13-16H2/b19-12-/t18-,20+,24+,25?/m1/s1.
What are the key properties of (1S,15R,17Z,20R)-17-benzylidene-3,11,12,14,15,16,18,19,20,21-decahydro-1H-yohimban-18-ol?
(1S,15R,17Z,20R)-17-benzylidene-3,11,12,14,15,16,18,19,20,21-decahydro-1H-yohimban-18-ol has a molecular weight of 384.52 g/mol, XLogP of 4.94, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,15R,17Z,20R)-17-benzylidene-3,11,12,14,15,16,18,19,20,21-decahydro-1H-yohimban-18-ol is sourced from PubChem (CID 6444902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).