9-[1-(1,5-dimethylpiperidin-2-yl)ethyl]-10,11b-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,4a,6,6a,6b,7,8,9,10,10a,11,11a-tetradecahydro-1H-benzo[a]fluoren-5-one

PubChem CID: 11968799

Connections displayed (default: 10).

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Topological Polar Surface Area	120.0
Hydrogen Bond Donor Count	4.0
Heavy Atom Count	42.0
Isotope Atom Count	0.0
Molecular Complexity	980.0
Database Name	cmaup_ingredients;pubchem
Defined Atom Stereocenter Count	5.0
Iupac Name	9-[1-(1,5-dimethylpiperidin-2-yl)ethyl]-10,11b-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,4a,6,6a,6b,7,8,9,10,10a,11,11a-tetradecahydro-1H-benzo[a]fluoren-5-one
Prediction Hob	0.0
Xlogp	4.4
Molecular Formula	C34H57NO7
Prediction Swissadme	0.0
Inchi Key	OAWUSFAEJKJJFY-YAEYACCGSA-N
Fcsp3	0.9705882352941176
Logs	-4.7
Rotatable Bond Count	5.0
Logd	3.02
Compound Name	9-[1-(1,5-dimethylpiperidin-2-yl)ethyl]-10,11b-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,4a,6,6a,6b,7,8,9,10,10a,11,11a-tetradecahydro-1H-benzo[a]fluoren-5-one
Prediction Hob Swissadme	0.0
Exact Mass	591.414
Formal Charge	0.0
Monoisotopic Mass	591.414
Hydrogen Bond Acceptor Count	8.0
Molecular Weight	591.8
Covalent Unit Count	1.0
Total Atom Stereocenter Count	17.0
Total Bond Stereocenter Count	0.0
Esol	-5.970246
Inchi	InChI=1S/C34H57NO7/c1-17-6-9-27(35(5)15-17)19(3)21-7-8-22-23(18(21)2)13-25-24(22)14-28(37)26-12-20(10-11-34(25,26)4)41-33-32(40)31(39)30(38)29(16-36)42-33/h17-27,29-33,36,38-40H,6-16H2,1-5H3/t17?,18?,19?,20?,21?,22?,23?,24?,25?,26?,27?,29-,30-,31+,32-,33-,34?/m1/s1
Smiles	CC1CCC(N(C1)C)C(C)C2CCC3C(C2C)CC4C3CC(=O)C5C4(CCC(C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C
Nring	6.0
Defined Bond Stereocenter Count	0.0

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

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