Previtamin D3

HCID 5281058CAS 1173-13-3

기본 정보

표준 SMILES: CC1=C(/C=C\C2=CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]23)C[C@@H](O)CC1
InChIKey: YUGCAAVRZWBXEQ-WHTXLNIXSA-N
분자식: C27H44O
평균 분자량: 384.6 g/mol
단동위원소 질량: 384.33921602

이름 및 식별자

우선 이름: Previtamin D3
IUPAC: (1S)-3-[(Z)-2-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol

이름 및 동의어

previtamin D3Previtamin D(3)1173-13-3PrecholecalciferolPrecalciferolPrevitamin Dpre-vitamin D3(6Z)-tacalciolHDA46400N5(6Z)-(3S)-9,10-seco-5(10),6,8-cholestatrien-3-olCHEBI:8403DTXSID90862573

이름 더 보기

(3S,6Z)-9,10-secocholesta-5(10),6,8-trien-3-oltachysterol(3)RefChem:868495DTXCID401527057(1S)-3-((Z)-2-((1R,7aR)-7a-methyl-1-((2R)-6-methylheptan-2-yl)-1,2,3,3a,6,7-hexahydroinden-4-yl)ethenyl)-4-methylcyclohex-3-en-1-ol1,25-dihydroxy-3-epi-19-nor-previtamin D3214-634-2Previtamin D3 (>80%)

데이터베이스 식별자

CAS: 1173-13-3
PubChem CID: 5281058
DTXSID: DTXSID90862573
ChEBI: CHEBI:8403
UNII: HDA46400N5
EC Number: 214-634-2
Nikkaji: J16.363E

물성

구조 계산 물성

XLogP: 7.7
극성 표면적: 20.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 7
무거운 원자 수: 28
형식 전하: 0
복잡도: 622

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H300+H310+H330 (100%): Fatal if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]；H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]；H310 (100%): Fatal in contact with skin [Danger Acute toxicity, dermal]；H330 (100%): Fatal if inhaled [Danger Acute toxicity, inhalation]；H373 (100%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]

P260, P262, P264, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P316, P319, P320, P321, P330, P361+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.