CAS 136033-54-0 (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid (HCID 160022)

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기본 정보

CAS: 136033-54-0
표준 SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@]6(C)[C@@H]5CC=C5[C@@H]7CC(C)(C)CC(=O)[C@]7(C)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: ZNWGBWWXJAYIOM-HMAPMRIXSA-N
분자식: C47H74O17
평균 분자량: 911.1 g/mol
단동위원소 질량: 910.49260089

개요

ZNWGBWWXJAYIOM-HMAPMRIXSA-N has been reported in Melilotus officinalis and Wisteria brachybotrys with data available.

이름 및 식별자

우선 이름: (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
IUPAC: (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
현지명: 위스타리아사포닌D
영어명: wistariasaponin D
분자식: C47H74O17
분자량: 911.08

이름 및 동의어

(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid위스타리아사포닌DWistariasaponinwistariasaponin Dβ-D-Glucopyranosiduronic acid, (3β,4β)-23-hydroxy-22-oxoolean-12-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-β-D-xylopyranosyl-(1→2)-

데이터베이스 식별자

CAS: 136033-54-0
PubChem CID: 160022

물성

구조 계산 물성

XLogP: 2.1
극성 표면적: 272 Å²
수소 결합 공여자 수: 9
수소 결합 수용자 수: 17
회전 가능 결합 수: 8
무거운 원자 수: 64
형식 전하: 0
복잡도: 1,810

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