(3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-hydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

PubChem CID: 10003821

Connections displayed (default: 10).

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Topological Polar Surface Area	80.9
Hydrogen Bond Donor Count	4.0
Heavy Atom Count	32.0
Isotope Atom Count	0.0
Molecular Complexity	718.0
Database Name	cmaup_ingredients;pubchem
Defined Atom Stereocenter Count	10.0
Iupac Name	(3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-hydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
Prediction Hob	0.0
Xlogp	5.0
Molecular Formula	C28H48O4
Prediction Swissadme	0.0
Inchi Key	IOUFZQNFNWOOHO-PUXJUYAFSA-N
Fcsp3	0.9285714285714286
Logs	-4.384
Rotatable Bond Count	6.0
Logd	4.428
Compound Name	(3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-hydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
Prediction Hob Swissadme	0.0
Exact Mass	448.355
Formal Charge	0.0
Monoisotopic Mass	448.355
Hydrogen Bond Acceptor Count	4.0
Molecular Weight	448.7
Covalent Unit Count	1.0
Total Atom Stereocenter Count	10.0
Total Bond Stereocenter Count	0.0
Esol	-5.401065600000002
Inchi	InChI=1S/C28H48O4/c1-17(2)28(32,16-29)13-8-18(3)21-6-7-22-25-23(10-12-27(21,22)5)26(4)11-9-20(30)14-19(26)15-24(25)31/h15,17-18,20-25,29-32H,6-14,16H2,1-5H3/t18-,20+,21-,22+,23+,24-,25+,26+,27-,28+/m1/s1
Smiles	C[C@H](CC[C@](CO)(C(C)C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C
Nring	4.0
Defined Bond Stereocenter Count	0.0

1. Outgoing r'ship FOUND_IN to/from Eupatorium Lancifolium (Plant) Rel Props:Source_db:cmaup_ingredients
2. Outgoing r'ship FOUND_IN to/from Teucrium Quadrifarium (Plant) Rel Props:Source_db:cmaup_ingredients

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