(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-17-[(2R,5S)-2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl]-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione

PubChem CID: 46905998

Connections displayed (default: 10).

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Compound Synonyms	CHEMBL1163012
Topological Polar Surface Area	152.0
Hydrogen Bond Donor Count	5.0
Heavy Atom Count	38.0
Isotope Atom Count	0.0
Molecular Complexity	1090.0
Database Name	cmaup_ingredients;pubchem
Defined Atom Stereocenter Count	10.0
Iupac Name	(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-17-[(2R,5S)-2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl]-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
Prediction Hob	0.0
Xlogp	1.1
Molecular Formula	C30H46O8
Prediction Swissadme	0.0
Inchi Key	ABNDMUIXCBUBLO-JIRYMGTKSA-N
Fcsp3	0.8333333333333334
Logs	-3.69
Rotatable Bond Count	5.0
Logd	1.609
Compound Name	(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-17-[(2R,5S)-2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl]-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
Prediction Hob Swissadme	0.0
Exact Mass	534.319
Formal Charge	0.0
Monoisotopic Mass	534.319
Hydrogen Bond Acceptor Count	8.0
Molecular Weight	534.7
Covalent Unit Count	1.0
Total Atom Stereocenter Count	10.0
Total Bond Stereocenter Count	0.0
Esol	-3.549578000000002
Inchi	InChI=1S/C30H46O8/c1-25(2)15-9-10-19-27(5)13-18(32)23(30(8,38)21(34)12-20(33)26(3,4)37)28(27,6)14-22(35)29(19,7)16(15)11-17(31)24(25)36/h9,16-20,23,31-33,37-38H,10-14H2,1-8H3/t16-,17+,18-,19+,20+,23+,27+,28-,29+,30+/m1/s1
Smiles	C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)C)C)[C@](C)(C(=O)C[C@@H](C(C)(C)O)O)O)O
Nring	4.0
Defined Bond Stereocenter Count	0.0

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

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