Rifamycin S

HCID 6436726CAS 13553-79-2

部分構造検索類似構造を探す

基本情報

標準SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O
InChIKey: BTVYFIMKUHNOBZ-ODRIEIDWSA-N
分子式: C37H45NO12
平均分子量: 695.8 g/mol
単同位体質量: 695.29417588

概要

Rifamycin S is an organic molecular entity.

名称と識別子

優先名称: Rifamycin S
IUPAC: [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate

名称と別名

Rifamycin S13553-79-21,4-Dideoxy-1,4-dihydro-1,4-dioxorifamycinNSC 144130PI53N820JVDTXSID301043935[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetateNSC-144130((7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo(23.3.1.14,7.05,28)triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl) acetateRefChem:179427DTXCID601526374236-938-4

名称をさらに表示

Rifomycin SMFCD06198807NCI 144-130Rifampicin SRifamycin, 1,4-dideoxy-1,4-dihydro-1,4-dioxo-Rafamycin SC37H45NO12EINECS 236-938-4

データベース識別子

CAS: 13553-79-2
PubChem CID: 6436726
DTXSID: DTXSID301043935
ChEMBL: CHEMBL236921
ChEBI: CHEBI:34948
UNII: PI53N820JV
EC Number: 236-938-4

物性

構造計算による物性

XLogP: 4.1
極性表面積: 195 Å²
水素結合供与体数: 4
水素結合受容体数: 12
回転可能結合数: 3
重原子数: 50
形式電荷: 0
複雑度: 1,480

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (40%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P264, P270, P273, P301+P317, P308+P316, P330, P391, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.