[(1S,12S,13R,14R,15E,17R)-15-ethylidene-17-methyl-3-aza-17-azoniapentacyclo[12.3.1.0^{2,10.0^{4,9.0^{12,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol

HCID 16192

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Basic information

CAS: 6792-07-0
Standard SMILES: CC=C1C[N+]2(C)C3CC1C(CO)C2Cc1c3[nH]c2ccccc12
InChIKey: KRTATNOTKFNEFT-UHFFFAOYSA-N
Molecular formula: C20H25N2O+
Average molar mass: 309.4 g/mol
Monoisotopic mass: 309.19613984

Overview

KRTATNOTKFNEFT-UHFFFAOYSA-N has been reported in Strychnos amazonica, Strychnos guianensis, and Strychnos toxifera with data available.

Names & identifiers

Preferred name: [(1S,12S,13R,14R,15E,17R)-15-ethylidene-17-methyl-3-aza-17-azoniapentacyclo[12.3.1.0^{2,10.0^{4,9.0^{12,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol
IUPAC: (15-ethylidene-17-methyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl)methanol
English name: 17-Hydroxy-4α-methylsarpagan-4-ium
Molecular formula: C20H25N2O+
Molecular weight: 309.43

Names & synonyms

DTXSID501356326GAA79207[(1S,12S,13R,14R,15E,17R)-15-ethylidene-17-methyl-3-aza-17-azoniapentacyclo[12.3.1.0^{2,10.0^{4,9.0^{12,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanolMacusine B17-Hydroxy-4α-methylsarpagan-4-ium

Database identifiers

CAS: 6792-07-0
PubChem CID: 16192
DTXSID: DTXSID501356326

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 36 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 23
Formal charge: 1
Complexity: 532

Physicochemical properties

alpha: 22 · D22 +15.6° (c = 1.21)
FDA UNII: 695 J9A64A · E695J9A64A

Chemistry & industry

Applications

DescriptionThis quaternary alkaloid has recently been isolated from the stem and root bark of a further Strychnos species, S. amazonica.

Suppliers18 total

武汉众志诚生物技术有限公司13628624121 13628604890 · [email protected]

云南西力生物技术股份有限公司0871-65217109 · [email protected]

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四川省维克奇生物科技有限公司028-81700200 18116577057 · [email protected]

雷丁试剂0510-85629785 18013409632 · [email protected]

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Compound notes

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