基本情報
- CAS
149199-48-4- 標準SMILES
COC(=O)[C@@]12CC[C@@]3(C)[C@@H]4C=CC(=O)OC[C@]4([C@@H](C)O)C[C@@H](O)[C@@H]3[C@@]1(C)CC[C@@]1(C)CC=C(C)C[C@]12O- InChIKey
MYRCCYOWAVWIKR-NHBPQBDCSA-N- 分子式
- C30H44O7
- 平均分子量
- 516.7 g/mol
- 単同位体質量
- 516.30870374
概要
Galphimine B has been reported in Galphimia glauca with data available.
名称と識別子
- 優先名称
- Galphimine B
- IUPAC
- methyl (1S,2R,5S,10S,11S,14S,15S,21S,23R)-10,23-dihydroxy-21-[(1R)-1-hydroxyethyl]-2,5,8,14-tetramethyl-18-oxo-19-oxapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-7,16-diene-11-carboxylate
- 現地名
- ガルフィミンB
- 英語名
- galphimine B
- 分子式
- C30H44O7
- 分子量
- 516.67
名称と別名
Galphimine B149199-48-4methyl (1S,2R,5S,10S,11S,14S,15S,21S,23R)-10,23-dihydroxy-21-[(1R)-1-hydroxyethyl]-2,5,8,14-tetramethyl-18-oxo-19-oxapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-7,16-diene-11-carboxylatemethyl (1S,2R,5S,10S,11S,14S,15S,21S,23R)-10,23-dihydroxy-21-((1R)-1-hydroxyethyl)-2,5,8,14-tetramethyl-18-oxo-19-oxapentacyclo(12.9.0.02,11.05,10.015,21)tricosa-7,16-diene-11-carboxylateRefChem:142216CHEMBL523722DTXSID30933574AKOS040751887Methyl (5aS-(5aalpha(S*),7alpha,7aalpha,7bbeta,9abeta,13abeta,13balpha,15abeta,15balpha))-5,5a,6,7,7a,7b,8,9,9a,10,13,13a,14,15,15a,15b-hexadecahydro-7,13a-dihydroxy-5a-(1-hydroxyethyl)-7b,9a,12,15a-tetramethyl-3-oxochryseno(2,1-c)oxepin-13b(3H)-carboxylateMethyl 5,5a,6,7,7a,7b,8,9,9a,10,13,13a,14,15,15a,15b-hexadecahydro-7,13a-dihydroxy-5a-(1-hydroxyethyl)-7b,9a,12,15a-tetramethyl-3-oxochryseno(2,1-c)oxepin-13b(3H)-carboxylate (5aS-(5aalpha(S*),7alpha,7aalpha,7bbeta,9abeta,13abeta,13balpha,15abeta,15balpha))-Chryseno(2,1-c)oxepin-13b(3H)-carboxylic acid, 5,5a,6,7,7a,7b,8,9,9a,10,13,13a,14,15,15a,15b-hexadecahydro-7,13a-dihydroxy-5a-(1-hydroxyethyl)-7b,9a,12,15a-tetramethyl-3-oxo-, methyl ester, (5aS-(5aalpha(S*),7alpha,7aalpha,7bbeta,9abeta,13abeta,13balpha,15abeta,15balpha))-D:A-Friedo-A-homo-23,24,30-trinor-4-oxaoleana-1,20-dien-27-oic acid, 7,18-dihydroxy-5-(1-hydroxyethyl)-3-oxo-, methyl ester, (5alpha(R),7alpha)-
名称をさらに表示
4,7α,18,24-テトラヒドロキシ-27-オキソ-27-メトキシ-30-ノル-3,4-セコフリーデラン-1,20-ジエン-3-酸3,24-ラクトンガルフィミンBメチル (5aS,7R,7aS,7bR,9aS,13aS,13bS,15aS,15bS)-7,13a-ジヒドロキシ-5a-[(1R)-1-ヒドロキシエチル]-7b,9a,12,15a-テトラメチル-3-オキソ-3H,5H,5aH,6H,7H,7aH,7bH,8H,9H,9aH,10H,13H,13aH,13bH,14H,15H,15aH,15bH-クリセノ[2,1-c]オキセピン-13b-カルボキシラートChryseno[2,1-c]oxepin-13b(3H)-carboxylicacid,5,5a,6,7,7a,7b,8,9,9a,10,13,13a,14,15,15a,15b-hexadecahydro-7,13a-dihydroxy-5a-[(1R)-1-hydroxyethyl]-7b,9a,12,15a-tetramethyl-3-oxo-,methyl ester, (5aS,7R,Chryseno[2,1-c]oxepin-13b(3H)-carboxylic acid, 5,5a,6,7,7a,7b,8,9,9a,10,13,13a,14,15,15a,15b-hexadecahydro-7,13a-dihydroxy-5a-[(1R)-1-hydroxyethyl]-7b,9a,12,15a-tetramethyl-3-oxo-, methyl ester, (5aS,7R,7aS,7bR,9aS,13aS,13bS,15aS,15bS)-
Methyl (5aS,7R,7aS,7bR,9aS,13aS,13bS,15aS,15bS)-7,13a-dihydroxy-5a-[(1R)-1-hydroxyethyl]-7b,9a,12,15a-tetramethyl-3-oxo-5,5a,6,7,7a,7b,8,9,9a,10,13,13a,14,15,15a,15b-hexadecahydrochryseno[2,1-c]oxepine-13b(3H)-carboxylateMethyl 7,13a-dihydroxy-5a-(1-hydroxyethyl)-7b,9a,12,15a-tetramethyl-3-oxo-5,5a,6,7,7a,7b,8,9,9a,10,13,13a,14,15,15a,15b-hexadecahydrochryseno[2,1-c]oxepine-13b(3H)-carboxylate
データベース識別子
- CAS
149199-48-4- PubChem CID
- 127671
- DTXSID
DTXSID30933574- ChEMBL
CHEMBL523722- Nikkaji
- J565.531E
物性
構造計算による物性
- XLogP
- 3.9
- 極性表面積
- 113 Ų
- 水素結合供与体数
- 3
- 水素結合受容体数
- 7
- 回転可能結合数
- 3
- 重原子数
- 37
- 形式電荷
- 0
- 複雑度
- 1,070
物理化学的性質
- 融点
- 149 · 149-152 °C
- 沸点
- 639.7 · 639.7±55.0 °C(Predicted)
- 比重(密度)
- 1.237 · 1.237±0.06 g/cm3(Predicted)
- 酸解離定数(Pka)
- 13.89 · 13.89±0.70(Predicted)
化学と産業
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