Chemical Properties of Gelsemine (CAS 509-15-9)

InChI

InChI=1S/C20H22N2O2/c1-3-19-10-22(2)16-11-9-24-15(8-13(11)19)20(17(16)19)12-6-4-5-7-14(12)21-18(20)23/h3-7,11,13,15-17H,1,8-10H2,2H3,(H,21,23)

InChI Key

NFYYATWFXNPTRM-UHFFFAOYSA-N

Formula

SMILES

C=CC12CN(C)C3C4COC(CC41)C1(C(O)=Nc4ccccc41)C32

Molecular Weight¹

322.40

CAS

509-15-9

Other Names

Spiro[3,5,8-ethanylylidene-1H-pyrano[3,4-c]pyridine-10,3'-[3H]indol]-2'(1'H)-one, 5-ethenyl-3,4,4a,5,6,7,8,8a-octahydro-7-methyl-
Spiro[3,5,8-ethanylylidene-1H-pyrano[3,4-c]pyridine-10,3'-[3H]indol]-2'(1'H)-one, 5-ethenyl-3,4,4a,5,6,7,8,8a-octahydro-7-methyl-, [3R-(3«alpha»,4a«beta»,5«alpha»,8«alpha»,8a«beta»,9S*,10S*)]-
Gelsemin
Spiro[3,5,8-ethanylylidene-1H-pyrano[3,4-c]pyridine-10,3'-[3H]indole] , gelsemine deriv.
[3R-(3«alpha»,4a«beta»,5«alpha»,8«alpha»,8a«beta»,9S*,10S*)]-5-Etheny l-3,4,4a,5,6,7,8,8a-octahydro-7-methylspiro[3,5,8-ethanylylidene-1H-p yrano[3,4-c]pyridine-10,3'-[3H]indol]-2'(1'H)-one
Spiro[3,5,8-ethanylylidene-1H-pyrano[3,4-c]pyridine-10,3'-[3H]indol]-2'(1'H)-one, 5-ethenyl-3,4,4a,5,6,7,8,8a-octahydro-7-methyl-, [3R-(3«alpha»,4a«beta»,5«alpha»,8«alpha»,8a«beta»,9S,10S)]-

ω : Acentric Factor.
Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
IE : Ionization energy (eV).
log₁₀WS : Log10 of Water solubility in mol/l.
logP_oct/wat : Octanol/Water partition coefficient.
McVol : McGowan's characteristic volume (ml/mol).
P_c : Critical Pressure (kPa).
T_boil : Normal Boiling Point Temperature (K).
T_c : Critical Temperature (K).
T_fus : Normal melting (fusion) point (K).
V_c : Critical Volume (m³/kmol).
¹: Molecular weight from the IUPAC atomic weights tables.

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Physical Properties

Property	Value	Unit	Source
ω	0.6228		Relay (1.0) Calculated Property
Δ_fG°	232.23	kJ/mol	Relay (1.0-beta) Calculated Property
Δ_fH°_gas	19.23	kJ/mol	Relay (1.0) Calculated Property
Δ_vapH°	140.88	kJ/mol	Relay (1.0) Calculated Property
IE	7.55	eV	Relay (1.0) Calculated Property
log₁₀WS	-2.77		Relay (1.0) Calculated Property
logP_oct/wat	2.677		Crippen Calculated Property
McVol	237.700	ml/mol	McGowan Calculated Property
P_c	1714.12	kPa	Relay (1.0-beta) Calculated Property
T_boil	655.71	K	Relay (1.0) Calculated Property
T_c	1029.62	K	Relay (1.0) Calculated Property
T_fus	430.98	K	Relay (1.0) Calculated Property
V_c	0.897	m³/kmol	Relay (1.0) Calculated Property

Similar Compounds

Pumiline A.

Axillarine.

Mucronatinine.

Benzylmorphine.

Nicocodine.

Buprenorphine.

Dihydroergokryptine.

Crinan-11-ol, 1,2-didehydro-3-methoxy-, (3«beta»,5«alpha»,11R,13«beta»,19«alpha»)-.

[2,2'-Bimorphinan]-3,3',6,6'-tetrol, 7,7',8,8'-tetradehydro-4,5:4',5'-diepoxy-17,17'-dimethyl-, (5«alpha»,6«alpha»)-(5'«alpha»,6'«alpha»)-.

Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl- (5«alpha»,6«alpha»)-, bis(trifluoroacetate) (ester).

Triazolo[4,5-d]pyrimidin-7-ol,3h-v-, 5-amino-3-(2',3'-o-isopropylidene-beta-d-ribofuranosyl)-, 5'-diphenyl phosphate (keto form).

Deserpidine.

Paclitaxel.

Ergotaman-3',6',18-trione, 9,10-dihydro-12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5'«alpha»,10«alpha»)-.

Ergotamine.

Find more compounds similar to Gelsemine.

Sources

Cheméo Relay (1.0)
Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
Crippen Method
Crippen Method
McGowan Method
NIST Webbook

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