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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP007849

(2S,3R,4S,5R)-2-[[(3S,3aS,4S,5aR,5bR,7S,7aR,9S,11aR,11bR,13aR,13bR)-7-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]oxane-3,4,5-triol

Formula: C50H84O20  |  Mol. Weight: 1005.20 g/mol

IUPAC: (2S,3R,4S,5R)-2-[[(3S,3aS,4S,5aR,5bR,7S,7aR,9S,11aR,11bR,13aR,13bR)-7-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]oxane-3,4,5-triol

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Overview

Molecular Formula C50H84O20
Molecular Weight 1005.20 g/mol
Canonical SMILES CC1(C(CCC2(C1C(CC3(C2CCC4C3(CC(C5C4(CCC5C(C)(C)O)C)OC6C(C(C(CO6)O)O)O)C)C)OC7C(C(C(CO7)O)OC8C(C(C(CO8)O)O)O)O)C)OC9C(C(C(CO9)O)O)O)C

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy