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(1R,2S,6S,9S,11S,14S,15S,18S,20S,23R,24S)-10,20-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one

PubChem CID: 102063129

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Topological Polar Surface Area 60.8
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 31.0
Isotope Atom Count 0.0
Molecular Complexity 755.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 11.0
Iupac Name (1R,2S,6S,9S,11S,14S,15S,18S,20S,23R,24S)-10,20-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
Prediction Hob 0.0
Xlogp 3.9
Molecular Formula C27H43NO3
Prediction Swissadme 0.0
Inchi Key IQDIERHFZVCNRZ-DVFBZCKRSA-N
Fcsp3 0.9629629629629628
Logs -4.161
Rotatable Bond Count 0.0
Logd 4.473
Compound Name (1R,2S,6S,9S,11S,14S,15S,18S,20S,23R,24S)-10,20-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
Prediction Hob Swissadme 0.0
Exact Mass 429.324
Formal Charge 0.0
Monoisotopic Mass 429.324
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 429.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 12.0
Total Bond Stereocenter Count 0.0
Esol -4.929299000000001
Inchi InChI=1S/C27H43NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-23,25,29,31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21-,22-,23+,25-,26+,27?/m0/s1
Smiles C[C@H]1CC[C@H]2C([C@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C)(C)O
Nring 6.0
Defined Bond Stereocenter Count 0.0

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