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(2R,3S,4S)-4-[[(2S,3S)-3-amino-2-[[(Z)-2-[[2-[[(2S,3S,4Z,6E,8R)-2,3-dihydroxy-2,6,8-trimethyldeca-4,6-dienoyl]amino]acetyl]amino]but-2-enoyl]amino]butanoyl]amino]-N'-[(3R,6S,9S,15R,18R,19R,22S,24S)-24-chloro-6-[(1R)-1-hydroxyethyl]-15-(methoxymethyl)-3-[(R)-methoxy-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]methyl]-7,9-dimethyl-2,5,8,11,14,17,21-heptaoxo-19-propan-2-yl-20-oxa-1,4,7,10,13,16-hexazabicyclo[20.4.0]hexacosan-18-yl]-2,3-dimethylpentanediamide

PubChem CID: 163046722

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Topological Polar Surface Area 556.0
Hydrogen Bond Donor Count 17.0
Heavy Atom Count 110.0
Isotope Atom Count 0.0
Molecular Complexity 3320.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 23.0
Iupac Name (2R,3S,4S)-4-[[(2S,3S)-3-amino-2-[[(Z)-2-[[2-[[(2S,3S,4Z,6E,8R)-2,3-dihydroxy-2,6,8-trimethyldeca-4,6-dienoyl]amino]acetyl]amino]but-2-enoyl]amino]butanoyl]amino]-N'-[(3R,6S,9S,15R,18R,19R,22S,24S)-24-chloro-6-[(1R)-1-hydroxyethyl]-15-(methoxymethyl)-3-[(R)-methoxy-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]methyl]-7,9-dimethyl-2,5,8,11,14,17,21-heptaoxo-19-propan-2-yl-20-oxa-1,4,7,10,13,16-hexazabicyclo[20.4.0]hexacosan-18-yl]-2,3-dimethylpentanediamide
Prediction Hob 0.0
Xlogp -0.9
Molecular Formula C72H112ClN13O24
Prediction Swissadme 0.0
Inchi Key APTOZTHRCLKEEQ-KBQFWMGDSA-N
Fcsp3 0.6527777777777778
Logs -1.048
Rotatable Bond Count 28.0
Logd 0.477
Compound Name (2R,3S,4S)-4-[[(2S,3S)-3-amino-2-[[(Z)-2-[[2-[[(2S,3S,4Z,6E,8R)-2,3-dihydroxy-2,6,8-trimethyldeca-4,6-dienoyl]amino]acetyl]amino]but-2-enoyl]amino]butanoyl]amino]-N'-[(3R,6S,9S,15R,18R,19R,22S,24S)-24-chloro-6-[(1R)-1-hydroxyethyl]-15-(methoxymethyl)-3-[(R)-methoxy-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]methyl]-7,9-dimethyl-2,5,8,11,14,17,21-heptaoxo-19-propan-2-yl-20-oxa-1,4,7,10,13,16-hexazabicyclo[20.4.0]hexacosan-18-yl]-2,3-dimethylpentanediamide
Prediction Hob Swissadme 0.0
Exact Mass 1577.76
Formal Charge 0.0
Monoisotopic Mass 1577.76
Hydrogen Bond Acceptor Count 25.0
Molecular Weight 1579.2
Covalent Unit Count 1.0
Total Atom Stereocenter Count 23.0
Total Bond Stereocenter Count 3.0
Esol -10.17965323636364
Inchi InChI=1S/C72H112ClN13O24/c1-17-33(5)27-34(6)19-24-47(88)72(13,105)71(104)77-30-49(90)79-44(18-2)62(96)82-51(37(9)74)64(98)81-50(35(7)36(8)60(75)94)63(97)83-52-58(32(3)4)110-69(103)46-28-42(73)25-26-86(46)68(102)53(59(107-16)41-20-22-43(23-21-41)109-70-57(93)56(92)55(91)40(12)108-70)84-66(100)54(39(11)87)85(14)67(101)38(10)78-48(89)29-76-61(95)45(31-106-15)80-65(52)99/h18-24,27,32-33,35-40,42,45-47,50-59,70,87-88,91-93,105H,17,25-26,28-31,74H2,1-16H3,(H2,75,94)(H,76,95)(H,77,104)(H,78,89)(H,79,90)(H,80,99)(H,81,98)(H,82,96)(H,83,97)(H,84,100)/b24-19-,34-27+,44-18-/t33-,35+,36-,37+,38+,39-,40+,42+,45-,46+,47+,50+,51+,52-,53-,54+,55+,56-,57-,58-,59-,70+,72+/m1/s1
Smiles CC[C@@H](C)/C=C(\C)/C=C\[C@@H]([C@@](C)(C(=O)NCC(=O)N/C(=C\C)/C(=O)N[C@@H]([C@H](C)N)C(=O)N[C@@H]([C@@H](C)[C@@H](C)C(=O)N)C(=O)N[C@@H]1[C@H](OC(=O)[C@@H]2C[C@H](CCN2C(=O)[C@H](NC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)CNC(=O)[C@H](NC1=O)COC)C)C)[C@@H](C)O)[C@@H](C3=CC=C(C=C3)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)OC)Cl)C(C)C)O)O
Nring 4.0
Defined Bond Stereocenter Count 3.0

  • 1. Outgoing r'ship FOUND_IN to/from Hypericum Scabrum (Plant) Rel Props:Source_db:cmaup_ingredients
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