(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-((4-chlorobenzyl)glycyl)-9-hydroxy-1-isopropyl-5a,5b,8,8,11a-pentamethyl-3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydro-2H-cyclopenta[a]chrysen-2-one

HCID 68267104
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기본 정보

표준 SMILES
CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)CNCc2ccc(Cl)cc2)CC1=O
InChIKey
OASDKJZPBNUCGD-BMIXESKESA-N
분자식
C38H54ClNO3
평균 분자량
608.3 g/mol
단동위원소 질량
607.3792223

이름 및 식별자

우선 이름
(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-((4-chlorobenzyl)glycyl)-9-hydroxy-1-isopropyl-5a,5b,8,8,11a-pentamethyl-3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydro-2H-cyclopenta[a]chrysen-2-one
IUPAC
(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[(4-chlorophenyl)methylamino]acetyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one

이름 및 동의어

(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-((4-chlorobenzyl)glycyl)-9-hydroxy-1-isopropyl-5a,5b,8,8,11a-pentamethyl-3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydro-2H-cyclopenta[a]chrysen-2-one1326312-09-7SCHEMBL12447746OASDKJZPBNUCGD-BMIXESKESA-N(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(2-{[(4-chlorophenyl)methyl]amino}acetyl)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(propan-2-yl)-2H,3H,3aH,4H,5H,5aH,5bH,6H,7H,7aH,8H,9H,10H,11H,11aH,11bH,12H,13H,13aH-cyclopenta[a]chrysen-2-one(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(2-(4-chlorobenzylamino)acetyl)-9-hydroxy-1-isopropyl-5a,5b,8,8,11a-pentamethyl-3a,4,5,5a,6,7,7a,8,9,10,11,11a,11b,12,13,13a-hexadecahydro-3H-cyclopenta[a]chrysen-2(5bH)-one

데이터베이스 식별자

PubChem CID
68267104

물성

구조 계산 물성

XLogP
8.1
극성 표면적
66.4 Ų
수소 결합 공여자 수
2
수소 결합 수용자 수
4
회전 가능 결합 수
6
무거운 원자 수
43

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