methyl 15-hydroxy-17-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18-oxa-3,13-diazapentacyclo[11.9.0.02,10.04,9.016,21]docosa-2(10),4,6,8,19-pentaene-20-carboxylate

PubChem CID: 22524184

Connections displayed (default: 10).

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Topological Polar Surface Area	174.0
Hydrogen Bond Donor Count	6.0
Heavy Atom Count	39.0
Isotope Atom Count	0.0
Molecular Complexity	936.0
Database Name	cmaup_ingredients;pubchem
Defined Atom Stereocenter Count	5.0
Iupac Name	methyl 15-hydroxy-17-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18-oxa-3,13-diazapentacyclo[11.9.0.02,10.04,9.016,21]docosa-2(10),4,6,8,19-pentaene-20-carboxylate
Nih Violation	False
Prediction Hob	0.0
Xlogp	-0.4
Is Pains	True
Molecular Formula	C27H34N2O10
Prediction Swissadme	0.0
Inchi Key	HNZGKRAKJFZQAY-IYUCOVEYSA-N
Fcsp3	0.5925925925925926
Rotatable Bond Count	5.0
Compound Name	methyl 15-hydroxy-17-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18-oxa-3,13-diazapentacyclo[11.9.0.02,10.04,9.016,21]docosa-2(10),4,6,8,19-pentaene-20-carboxylate
Prediction Hob Swissadme	0.0
Exact Mass	546.221
Formal Charge	0.0
Brenk Violation	False
Monoisotopic Mass	546.221
Hydrogen Bond Acceptor Count	11.0
Molecular Weight	546.6
Covalent Unit Count	1.0
Total Atom Stereocenter Count	10.0
Total Bond Stereocenter Count	0.0
Esol	-2.8049218307692327
Inchi	InChI=1S/C27H34N2O10/c1-36-25(35)15-11-37-26(39-27-24(34)23(33)22(32)19(10-30)38-27)20-14(15)8-17-21-13(6-7-29(17)9-18(20)31)12-4-2-3-5-16(12)28-21/h2-5,11,14,17-20,22-24,26-28,30-34H,6-10H2,1H3/t14?,17?,18?,19-,20?,22-,23-,24-,26?,27+/m1/s1
Smiles	COC(=O)C1=COC(C2C1CC3C4=C(CCN3CC2O)C5=CC=CC=C5N4)O[C@H]6[C@@H]([C@@H]([C@@H]([C@H](O6)CO)O)O)O
Defined Bond Stereocenter Count	0.0

1. Outgoing r'ship FOUND_IN to/from Uncaria Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients

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