(2S,3R,4S,5R,6R)-2-[2-[(2R,4aS,7S)-4a-methyl-8-methylidene-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-methyloxane-3,4,5-triol

PubChem CID: 10962618

Connections displayed (default: 10).

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Topological Polar Surface Area	179.0
Hydrogen Bond Donor Count	7.0
Heavy Atom Count	38.0
Isotope Atom Count	0.0
Molecular Complexity	838.0
Database Name	cmaup_ingredients;pubchem
Defined Atom Stereocenter Count	13.0
Iupac Name	(2S,3R,4S,5R,6R)-2-[2-[(2R,4aS,7S)-4a-methyl-8-methylidene-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-methyloxane-3,4,5-triol
Prediction Hob	0.0
Xlogp	-0.4
Molecular Formula	C27H46O11
Prediction Swissadme	0.0
Inchi Key	OFIPMYQXNOJVMT-JVNRHACFSA-N
Fcsp3	0.925925925925926
Logs	-2.789
Rotatable Bond Count	6.0
Logd	1.292
Compound Name	(2S,3R,4S,5R,6R)-2-[2-[(2R,4aS,7S)-4a-methyl-8-methylidene-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-methyloxane-3,4,5-triol
Prediction Hob Swissadme	0.0
Exact Mass	546.304
Formal Charge	0.0
Monoisotopic Mass	546.304
Hydrogen Bond Acceptor Count	11.0
Molecular Weight	546.6
Covalent Unit Count	1.0
Total Atom Stereocenter Count	14.0
Total Bond Stereocenter Count	0.0
Esol	-2.5623548000000023
Inchi	InChI=1S/C27H46O11/c1-12-15-10-14(26(3,4)38-25-23(34)20(31)18(29)13(2)35-25)6-8-27(15,5)9-7-16(12)36-24-22(33)21(32)19(30)17(11-28)37-24/h13-25,28-34H,1,6-11H2,2-5H3/t13-,14-,15?,16+,17-,18+,19-,20+,21+,22-,23-,24-,25+,27+/m1/s1
Smiles	C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC(C)(C)[C@@H]2CC[C@]3(CC[C@@H](C(=C)C3C2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)O)O)O
Nring	4.0
Defined Bond Stereocenter Count	0.0

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

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