This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

(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]-3-[(R)-(4-hydroxyphenyl)-methoxymethyl]-15-(methoxymethyl)-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: 162995537

Connections displayed (default: 10).
Loading graph...

ℹ️ Click here to know more about the properties
Topological Polar Surface Area 497.0
Hydrogen Bond Donor Count 15.0
Heavy Atom Count 100.0
Isotope Atom Count 0.0
Molecular Complexity 3000.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 18.0
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]-3-[(R)-(4-hydroxyphenyl)-methoxymethyl]-15-(methoxymethyl)-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 0.4
Molecular Formula C66H102ClN13O20
Prediction Swissadme 0.0
Inchi Key CHRQWEAARHYJPF-DLQNNXQZSA-N
Fcsp3 0.6212121212121212
Logs -1.139
Rotatable Bond Count 26.0
Logd 0.69
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]-3-[(R)-(4-hydroxyphenyl)-methoxymethyl]-15-(methoxymethyl)-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 1431.71
Formal Charge 0.0
Monoisotopic Mass 1431.71
Hydrogen Bond Acceptor Count 21.0
Molecular Weight 1433.0
Covalent Unit Count 1.0
Total Atom Stereocenter Count 18.0
Total Bond Stereocenter Count 3.0
Esol -10.228609200000001
Inchi InChI=1S/C66H102ClN13O20/c1-16-32(5)26-33(6)18-23-45(83)66(12,97)65(96)71-29-47(85)73-42(17-2)57(88)76-49(36(9)68)59(90)75-48(34(7)35(8)55(69)86)58(89)77-50-53(31(3)4)100-64(95)44-27-40(67)24-25-80(44)63(94)51(54(99-15)39-19-21-41(82)22-20-39)78-61(92)52(38(11)81)79(13)62(93)37(10)72-46(84)28-70-56(87)43(30-98-14)74-60(50)91/h17-23,26,31-32,34-38,40,43-45,48-54,81-83,97H,16,24-25,27-30,68H2,1-15H3,(H2,69,86)(H,70,87)(H,71,96)(H,72,84)(H,73,85)(H,74,91)(H,75,90)(H,76,88)(H,77,89)(H,78,92)/b23-18-,33-26+,42-17-/t32-,34+,35-,36+,37+,38-,40+,43-,44+,45+,48+,49+,50-,51-,52+,53-,54-,66+/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)OC)Cl)C(C)C)O)O
Nring 3.0
Defined Bond Stereocenter Count 3.0

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