Cephalomannine

HCID 6436208CAS 71610-00-9

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기본 정보

표준 SMILES: C/C=C(\C)C(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C
InChIKey: DBXFAPJCZABTDR-WBYYIXQISA-N
분자식: C45H53NO14
평균 분자량: 831.9 g/mol

개요

Taxol B has been reported in Taxus sumatrana, Taxus cuspidata, and other organisms with data available.

이름 및 식별자

우선 이름: Cephalomannine
IUPAC: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[[(E)-2-methylbut-2-enoyl]amino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

이름 및 동의어

Cephalomannine71610-00-9Taxol BN799XED1KLNSC-318735DTXSID301317229((1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-15-((2R,3S)-2-hydroxy-3-(((E)-2-methylbut-2-enoyl)amino)-3-phenylpropanoyl)oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo(11.3.1.03,10.04,7)heptadec-13-en-2-yl) benzoate[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[[(E)-2-methylbut-2-enoyl]amino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoateRefChem:124398DTXCID601775331((1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-15-((2R,3S)-2-hydroxy-3-(((E)-2-methylbut-2-enoyl)amino)-3-phenylpropanoyl)oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo(11.3.1.03,10.04,7)heptadec-13-en-2-yl) benzoateNSC318735

이름 더 보기

Paclitaxel EP Impurity BN-Debenzoyl-N-tigloylpaclitaxelN-Debenzoyl-N-tigloylpaclitaxel (Cephalomannine)NSC 318735Cephalomannine (Standard)UNII-N799XED1KLSCHEMBL33711MLS006011264

데이터베이스 식별자

CAS: 71610-00-9
PubChem CID: 6436208
ChEMBL: CHEMBL305522
UNII: N799XED1KL
EC Number: 630-569-6
Nikkaji: J943.195K

물성

구조 계산 물성

XLogP: 2
극성 표면적: 221 Å²
수소 결합 공여자 수: 4
수소 결합 수용자 수: 14
회전 가능 결합 수: 14
무거운 원자 수: 60
형식 전하: 0
복잡도: 1,790

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H315 (97.5%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.