Germine
Basic information
- CAS
508-65-6- Standard SMILES
C[C@H]1CC[C@@H]2N(C1)C[C@@H]1[C@H]([C@@H](O)[C@H](O)[C@]3(O)[C@H]1C[C@@]14O[C@@]5(O)[C@@H](C[C@@H](O)[C@@H]31)[C@]4(C)CC[C@@H]5O)[C@]2(C)O- InChIKey
RNPABQVCNAUEIY-GUQYYFCISA-N- Molecular formula
- C27H43NO8
- Average molar mass
- 509.6 g/mol
- Monoisotopic mass
- 509.29886733
Overview
Germine is an alkaloid.
Names & identifiers
- Preferred name
- Germine
- IUPAC
- (1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23S,25R)-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosane-10,12,13,14,16,22,23-heptol
- English name
- germine
- Molecular formula
- C27H43NO8
- Molecular weight
- 509.63
Names & synonyms
GermineTN0Y49N59SDTXSID30904188NSC-23881508-65-6Cevane-3beta,4beta,7alpha,14,15alpha,16beta,20-heptol, 4,9-epoxy-RefChem:639912DTXCID501332603(3beta,4alpha,7alpha,15alpha,16beta)-4,9-Epoxycevane-3,4,7,14,15,16,20-heptol(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23S,25R)-6,10,19-trimethyl-24-oxa-4-azaheptacyclo(12.12.0.02,11.04,9.015,25.018,23.019,25)hexacosane-10,12,13,14,16,22,23-heptol654-867-0ACon1_001511
Show more names
(3S,4S,4aS,6R,6aS,6bS,7S,8R,8aR,9S,9aS,12S,15aS,15bS,16aR,16bS)-9,12,16b-trimethyldocosahydro-1H-4,16a-epoxybenzo[4,5]indeno[1,2-h]pyrido[1,2-b]isoquinoline-3,4,6,6b,7,8,9-heptaol4α,9-Epoxycevane-3β,4,7α,14,15α,16β,20-heptolCevane-3,4,7,14,15,16,20-heptol, 4,9-epoxy-, (3β,4α,7α,15α,16β)-
UNII-TN0Y49N59SNCGC00180429-01NSC 23881BRN 0099115GERMINE [MI]5-21-13-00706 (Beilstein Handbook Reference)CHEBI:5338SCHEMBL14052384
Properties
Computed structural properties
- XLogP
- -1
- Topological polar surface area
- 154 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 0
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 968
Physicochemical properties
- Melting point
- 221.5 · 221.5-223°
- alpha
- 25 · D25 +4.5° (95% ethanol); D16 +23.1° (c = 1.13 in 10% acetic acid)
- Boiling point
- 597.1 °C · 597.1°C (rough estimate)
- Density
- 1.1892 · 1.1892 (rough estimate)
- refractive index
- 1.64 · 1.6400 (estimate)
- pka
- 11.99 · 11.99±0.70(Predicted)
- FDA UNII
- 0 Y49N59S · TN0Y49N59S
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H335-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
- Toxicity
- 50 i.v · LD50 i.v. in mice: 139.0 mg/kg (Krayer)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- Toxicity
- LD50 i.v. in mice: 139.0 mg/kg (Krayer)
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H335-H319
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
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Related reactions
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Compound notes
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