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

PubChem CID: 101297579

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Topological Polar Surface Area 63.9
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 31.0
Isotope Atom Count 0.0
Molecular Complexity 715.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 12.0
Iupac Name (1R,2S,6S,9S,11S,14S,15S,17S,18S,20S,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,17,20-triol
Prediction Hob 1.0
Xlogp 4.1
Molecular Formula C27H45NO3
Prediction Swissadme 0.0
Inchi Key IUKLSMSEHKDIIP-HGLVFKEXSA-N
Fcsp3 1.0
Logs -4.135
Rotatable Bond Count 0.0
Logd 4.764
Compound Name (1R,2S,6S,9S,11S,14S,15S,17S,18S,20S,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,17,20-triol
Prediction Hob Swissadme 0.0
Exact Mass 431.34
Formal Charge 0.0
Monoisotopic Mass 431.34
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 431.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 13.0
Total Bond Stereocenter Count 0.0
Esol -5.118198200000002
Inchi InChI=1S/C27H45NO3/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/h15-25,29-31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21-,22-,23+,24-,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]4C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)(C)O
Nring 6.0
Defined Bond Stereocenter Count 0.0

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