헬베카딘A
2-(4-Amino-5-hydroxy-6-methyloxan-2-yl)oxy-48-[3-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-chloro-22-(3-chloro-4-hydroxyphenyl)-19-[[2-[4-(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxyphenyl]-2-(methylamino)acetyl]amino]-32,35,37-trihydroxy-20,23,26,42,44-pentaoxo-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14(47),15,17(46),29(45),30,32,34(39),35,37,49-pentadecaene-40-carboxylic acid
기본 정보
- CAS
119979-33-8- 표준 SMILES
CNC(C(=O)NC1C(=O)NC(c2ccc(O)c(Cl)c2)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)NC(C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(OC3CC(N)C(O)C(C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2OC2CC(N)C(O)C(C)O2)Oc2ccc(cc2)C1OC1OC(CO)C(O)C(O)C1O)c1ccc(OC2OC(C)C(O)C(O)C2OC)cc1- InChIKey
ZVRVZYXIMVTOQM-UHFFFAOYSA-N- 분자식
- C90H103Cl2N9O36
- 평균 분자량
- 1,957.7 g/mol
- 단동위원소 질량
- 1,955.588276
이름 및 식별자
- 우선 이름
- 2-(4-Amino-5-hydroxy-6-methyloxan-2-yl)oxy-48-[3-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-chloro-22-(3-chloro-4-hydroxyphenyl)-19-[[2-[4-(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxyphenyl]-2-(methylamino)acetyl]amino]-32,35,37-trihydroxy-20,23,26,42,44-pentaoxo-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14(47),15,17(46),29(45),30,32,34(39),35,37,49-pentadecaene-40-carboxylic acid
- IUPAC
- 2-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-48-[3-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-chloro-22-(3-chloro-4-hydroxyphenyl)-19-[[2-[4-(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxyphenyl]-2-(methylamino)acetyl]amino]-32,35,37-trihydroxy-20,23,26,42,44-pentaoxo-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14(47),15,17(46),29(45),30,32,34(39),35,37,49-pentadecaene-40-carboxylic acid
- 현지명
- 헬베카딘A
- 영어명
- helvecardin A
- 분자식
- C90H103Cl2N9O36
- 분자량
- 1957.73
이름 및 동의어
orb3023193TN9864헬베카딘Ahelvecardin A49-Chloro-2'''''-O-methylavoparcin α22H-8,11:18,21-Dietheno-23,36-(iminomethano)-13,16:31,35-dimetheno-1H,16H-[1,6,9]oxadiazacyclohexadecino[4,5-m][10,2,16]benzoxadiazacyclotetracosine-26-carboxylic acid, 44-[[2-O-(3-amino-2,3,6-trideoxy-α-L-ribo-hexopyranosyl)-β-D-glucopyranosyl]oxy]-22-[(3-amino-2,3,6-trideoxy-α-L-ribo-hexopyranosyl...
데이터베이스 식별자
- CAS
119979-33-8- PubChem CID
- 16174935
물성
구조 계산 물성
- XLogP
- -3.5
- 극성 표면적
- 699 Ų
- 수소 결합 공여자 수
- 25
- 수소 결합 수용자 수
- 39
- 회전 가능 결합 수
- 19
- 무거운 원자 수
- 137
- 형식 전하
- 0
- 복잡도
- 4,040
물리화학적 성질
- 밀도
- 1.69 · 1.69±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 2.93 · 2.93±0.70(Predicted)
관련 반응
0건
현재 필터 조건에 해당하는 반응 기록이 없습니다.
화합물 노트
불러오는 중…