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[(2R,3R,4R,5R,6R)-6-[[(7R,10R,12S,13R,17R)-17-[(2R,6R)-7-acetyloxy-6-methylheptan-2-yl]-3,12-dihydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate

HCID 181023
노트반응
기본 정보개요이름 및 식별자물성관련 반응화합물 노트
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기본 정보

CAS
101691-11-6
표준 SMILES
CC(=O)OC[C@H](C)CCC[C@@H](C)[C@H]1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CCC(O)C=C1C[C@H]3O[C@@H]1O[C@H](COC(C)=O)[C@H](O)[C@@H](O)[C@H]1O
InChIKey
LRSSPUDWEXUPDK-UDZCFNNKSA-N
분자식
C37H60O11
평균 분자량
680.9 g/mol
단동위원소 질량
680.41356273

개요

Mosesin 1 has been reported in Pardachirus marmoratus with data available.

이름 및 식별자

우선 이름
[(2R,3R,4R,5R,6R)-6-[[(7R,10R,12S,13R,17R)-17-[(2R,6R)-7-acetyloxy-6-methylheptan-2-yl]-3,12-dihydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
IUPAC
[(2R,3R,4R,5R,6R)-6-[[(7R,10R,12S,13R,17R)-17-[(2R,6R)-7-acetyloxy-6-methylheptan-2-yl]-3,12-dihydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
영어명
[(25R)-26-(Acetyloxy)-3α,12α-dihydroxycholest-4-en-7α-yl] β-D-galactopyranoside 6-acetate
분자식
C37H60O11
분자량
680.88

이름 및 동의어

101691-11-6Mosesin 1[(2R,3R,4R,5R,6R)-6-[[(7R,10R,12S,13R,17R)-17-[(2R,6R)-7-acetyloxy-6-methylheptan-2-yl]-3,12-dihydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetateDTXSID00906492[(25R)-26-(Acetyloxy)-3alpha,12alpha-dihydroxycholest-4-en-7alpha-yl] beta-D-galactopyranoside 6-acetate7-[(6-O-Acetylhexopyranosyl)oxy]-3,12-dihydroxycholest-4-en-26-yl acetate(8xi,9xi,14xi,25R)-7alpha-[(6-O-Acetyl-beta-D-gulopyranosyl)oxy]-3,12alpha-dihydroxycholest-4-en-26-yl acetatebeta-D-Galactopyranoside, (3alpha,7alpha,12alpha,25R)-26-(acetyloxy)-3,12-dihydroxycholest-4-en-7-yl, 6-acetate[(25R)-26-(Acetyloxy)-3α,12α-dihydroxycholest-4-en-7α-yl] β-D-galactopyranoside 6-acetateβ-D-Galactopyranoside, (3α,7α,12α,25R)-26-(acetyloxy)-3,12-dihydroxycholest-4-en-7-yl, 6-acetate

데이터베이스 식별자

CAS
101691-11-6
PubChem CID
181023
DTXSID
DTXSID00906492

물성

구조 계산 물성

XLogP
3.7
극성 표면적
172 Ų
수소 결합 공여자 수
5
수소 결합 수용자 수
11
회전 가능 결합 수
13
무거운 원자 수
48
형식 전하
0
복잡도
1,180

물리화학적 성질

끓는 점
767.6 · 767.6±60.0 °C(Predicted)
밀도
1.25 · 1.25±0.1 g/cm3(Predicted)
산도 계수 (pKa)
12.86 · 12.86±0.70(Predicted)

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