(3S,5R,6S,8R,9R,10R,13R,14R,16R,17R)-17-[(Z,2S)-2,7-dihydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,16-triol

PubChem CID: 101248984

Connections displayed (default: 10).

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Topological Polar Surface Area	101.0
Hydrogen Bond Donor Count	5.0
Heavy Atom Count	35.0
Isotope Atom Count	0.0
Molecular Complexity	839.0
Database Name	cmaup_ingredients;pubchem
Defined Atom Stereocenter Count	11.0
Iupac Name	(3S,5R,6S,8R,9R,10R,13R,14R,16R,17R)-17-[(Z,2S)-2,7-dihydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,16-triol
Prediction Hob	0.0
Xlogp	5.3
Molecular Formula	C30H52O5
Prediction Swissadme	0.0
Inchi Key	LCDLXSRJFJBHFD-XOTKZKJKSA-N
Fcsp3	0.9333333333333332
Logs	-3.787
Rotatable Bond Count	5.0
Logd	4.091
Compound Name	(3S,5R,6S,8R,9R,10R,13R,14R,16R,17R)-17-[(Z,2S)-2,7-dihydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,16-triol
Prediction Hob Swissadme	0.0
Exact Mass	492.381
Formal Charge	0.0
Monoisotopic Mass	492.381
Hydrogen Bond Acceptor Count	5.0
Molecular Weight	492.7
Covalent Unit Count	1.0
Total Atom Stereocenter Count	11.0
Total Bond Stereocenter Count	1.0
Esol	-5.929194200000001
Inchi	InChI=1S/C30H52O5/c1-18(17-31)9-8-13-30(7,35)24-19-10-11-22-27(4)14-12-23(34)26(2,3)25(27)21(33)16-29(22,6)28(19,5)15-20(24)32/h9,19-25,31-35H,8,10-17H2,1-7H3/b18-9-/t19-,20-,21+,22-,23+,24-,25+,27-,28-,29-,30+/m1/s1
Smiles	C/C(=C/CC[C@@](C)([C@@H]1[C@H]2CC[C@@H]3[C@]4(CC[C@@H](C([C@@H]4[C@H](C[C@]3([C@@]2(C[C@H]1O)C)C)O)(C)C)O)C)O)/CO
Nring	4.0
Defined Bond Stereocenter Count	1.0

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

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