Hupehenine

Catalog Number	ACM98243573
CAS Number	98243-57-3
Structure
Synonyms	(3beta,5alpha,6beta,17beta)-Cevane-3,6-diol
IUPAC Name	(1R,2S,6S,9S,10R,11R,14S,15S,17R,18S,20S,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-17,20-diol
Molecular Weight	415.65
Molecular Formula	C27H45NO2
Canonical SMILES	C[C@H]1CC[C@H]2[C@@H]([C@@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4C[C@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)C
InChI	InChI=1S/C27H45NO2/c1-15-4-7-25-16(2)18-5-6-19-20(22(18)14-28(25)13-15)11-23-21(19)12-26(30)24-10-17(29)8-9-27(23,24)3/h15-26,29-30H,4-14H2,1-3H3/t15-,16+,17-,18-,19+,20+,21-,22+,23-,24+,25-,26+,27+/m0/s1
InChI Key	NEMWYOKGHGSVSC-MSSYMPDSSA-N
Boiling Point	538.0±35.0 °C
Melting Point	181-182 °C
Purity	98%
Density	1.13±0.1 g/ml
Appearance	Powder
Complexity	667
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	13
Exact Mass	415.345029678
Heavy Atom Count	30
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	2
Isomeric SMILES	C[C@H]1CC[C@H]2[C@@H]([C@@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4C[C@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)C
Monoisotopic Mass	415.345029678
PhysicalState	Powder
Rotatable Bond Count	0
Topological Polar Surface Area	43.7 Ų

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