Neoabietic acid

HCID 221118CAS 471-77-2
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기본 정보

표준 SMILES
CC(C)=C1C=C2CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1
InChIKey
KGMSWPSAVZAMKR-ONCXSQPRSA-N
분자식
C20H30O2
평균 분자량
302.5 g/mol
단동위원소 질량
302.2245802

개요

Neoabietic acid is a diterpenoid.

이름 및 식별자

우선 이름
Neoabietic acid
IUPAC
(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid

이름 및 동의어

NEOABIETIC ACID471-77-2UNII-8I5YI4CXJ78I5YI4CXJ7CTCM 189Podocarp-8(14)-en-15-oic acid, 13-isopropylidene-NSC 5007NSC-5007(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acidBRN 2702391CTCM-189DTXSID8022038
이름 더 보기
4-09-00-02177 (Beilstein Handbook Reference)1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethylidene)-, (1R,4aR,4bS,10aR)-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethylidene)-, (1R-(1alpha,4abeta,4balpha,10aalpha))-1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethylidene)-, (1theta-(1alpha,4abeta,4balpha,10aalpha))-NeoabietateRefChem:165074DTXCID3020381-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethylidene)-, (1R-(1alpha,4abeta,4balpha,10aalpha))-

데이터베이스 식별자

CAS
471-77-2
PubChem CID
221118
DTXSID
DTXSID8022038
ChEBI
CHEBI:29653
UNII
8I5YI4CXJ7
EC Number
634-885-5
Nikkaji
J67.044H

물성

구조 계산 물성

XLogP
5.1
극성 표면적
37.3 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
2
회전 가능 결합 수
1
무거운 원자 수
22

실험 및 물리화학적 성질

LipidsLipids -> Prenol Lipids [PR] -> Isoprenoids [PR01] -> C20 isoprenoids (diterpenes) [PR0104]

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

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