(1S,15R,18S,19R,20S)-19-methoxycarbonyl-3,11,12,13,14,15,16,17,18,19,20,21-dodecahydro-1H-yohimban-13-ium-18-olate

C21H26N2O3 — CID 133065665

IUPAC(1S,15R,18S,19R,20S)-19-methoxycarbonyl-3,11,12,13,14,15,16,17,18,19,20,21-dodecahydro-1H-yohimban-13-ium-18-olate
SMILESCOC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CC[NH+]3C[C@@H]2CC[C@@H]1[O-]
InChIInChI=1S/C21H25N2O3/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/h2-5,12,15,17-19,22H,6-11H2,1H3/q-1/p+1/t12-,15-,17-,18-,19+/m0/s1
InChIKeyQVDHHVASSXBMRV-SCYLSFHTSA-O
MW354.45 g/mol
LogP0.60
Rot. Bonds1

About (1S,15R,18S,19R,20S)-19-methoxycarbonyl-3,11,12,13,14,15,16,17,18,19,20,21-dodecahydro-1H-yohimban-13-ium-18-olate

(1S,15R,18S,19R,20S)-19-methoxycarbonyl-3,11,12,13,14,15,16,17,18,19,20,21-dodecahydro-1H-yohimban-13-ium-18-olate (PubChem CID 133065665) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is (1S,15R,18S,19R,20S)-19-methoxycarbonyl-3,11,12,13,14,15,16,17,18,19,20,21-dodecahydro-1H-yohimban-13-ium-18-olate.

Molecular Properties

Compound Name(1S,15R,18S,19R,20S)-19-methoxycarbonyl-3,11,12,13,14,15,16,17,18,19,20,21-dodecahydro-1H-yohimban-13-ium-18-olate
PubChem CID133065665
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name(1S,15R,18S,19R,20S)-19-methoxycarbonyl-3,11,12,13,14,15,16,17,18,19,20,21-dodecahydro-1H-yohimban-13-ium-18-olate
SMILESCOC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CC[NH+]3C[C@@H]2CC[C@@H]1[O-]
InChIInChI=1S/C21H25N2O3/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/h2-5,12,15,17-19,22H,6-11H2,1H3/q-1/p+1/t12-,15-,17-,18-,19+/m0/s1
InChIKeyQVDHHVASSXBMRV-SCYLSFHTSA-O
XLogP0.60
TPSA69.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,15R,18S,19R,20S)-19-methoxycarbonyl-3,11,12,13,14,15,16,17,18,19,20,21-dodecahydro-1H-yohimban-13-ium-18-olate with MolForge

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Related Compounds

methyl (1S,15S,16R,20S)-16-methyl-17-oxa-3-aza-13-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate
CID 11871583
(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
methyl 18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 2866
methyl (1S,15S,17S,18R,19R,20R)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-3,11,12,13,14,15,16,17,18,19,20,21-dodecahydro-1H-yohimban-13-ium-19-carboxylate
CID 11865462
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,15S,18S,19R,20S)-18-methyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 158617037
methyl (5S)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxylate
CID 71768206
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
methyl (15R,19S,20S)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 70820300
methyl (1S,15R,19R,20S)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 67955926
methyl 4-oxo-2,3,5,6-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 14218278
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

Frequently Asked Questions

What is the IUPAC name of (1S,15R,18S,19R,20S)-19-methoxycarbonyl-3,11,12,13,14,15,16,17,18,19,20,21-dodecahydro-1H-yohimban-13-ium-18-olate?
The IUPAC name of (1S,15R,18S,19R,20S)-19-methoxycarbonyl-3,11,12,13,14,15,16,17,18,19,20,21-dodecahydro-1H-yohimban-13-ium-18-olate (CID 133065665) is (1S,15R,18S,19R,20S)-19-methoxycarbonyl-3,11,12,13,14,15,16,17,18,19,20,21-dodecahydro-1H-yohimban-13-ium-18-olate.
What is the SMILES notation for (1S,15R,18S,19R,20S)-19-methoxycarbonyl-3,11,12,13,14,15,16,17,18,19,20,21-dodecahydro-1H-yohimban-13-ium-18-olate?
The canonical SMILES for (1S,15R,18S,19R,20S)-19-methoxycarbonyl-3,11,12,13,14,15,16,17,18,19,20,21-dodecahydro-1H-yohimban-13-ium-18-olate is COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CC[NH+]3C[C@@H]2CC[C@@H]1[O-].
What is the InChIKey of (1S,15R,18S,19R,20S)-19-methoxycarbonyl-3,11,12,13,14,15,16,17,18,19,20,21-dodecahydro-1H-yohimban-13-ium-18-olate?
The InChIKey is QVDHHVASSXBMRV-SCYLSFHTSA-O. The full InChI is InChI=1S/C21H25N2O3/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/h2-5,12,15,17-19,22H,6-11H2,1H3/q-1/p+1/t12-,15-,17-,18-,19+/m0/s1.
What are the key properties of (1S,15R,18S,19R,20S)-19-methoxycarbonyl-3,11,12,13,14,15,16,17,18,19,20,21-dodecahydro-1H-yohimban-13-ium-18-olate?
(1S,15R,18S,19R,20S)-19-methoxycarbonyl-3,11,12,13,14,15,16,17,18,19,20,21-dodecahydro-1H-yohimban-13-ium-18-olate has a molecular weight of 354.45 g/mol, XLogP of 0.60, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,15R,18S,19R,20S)-19-methoxycarbonyl-3,11,12,13,14,15,16,17,18,19,20,21-dodecahydro-1H-yohimban-13-ium-18-olate is sourced from PubChem (CID 133065665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).