(2R,3R,6R)-6-[(3S,5R,10S,12R,13R,14S,17R)-3,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethyl-4-oxoheptanoic acid

PubChem CID: 162847120

Connections displayed (default: 10).

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Topological Polar Surface Area	94.8
Hydrogen Bond Donor Count	3.0
Heavy Atom Count	36.0
Isotope Atom Count	0.0
Molecular Complexity	951.0
Database Name	cmaup_ingredients;pubchem
Defined Atom Stereocenter Count	10.0
Iupac Name	(2R,3R,6R)-6-[(3S,5R,10S,12R,13R,14S,17R)-3,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethyl-4-oxoheptanoic acid
Prediction Hob	1.0
Xlogp	5.5
Molecular Formula	C31H50O5
Prediction Swissadme	0.0
Inchi Key	UREYGWKJWUPQSC-XQESRGHGSA-N
Fcsp3	0.8709677419354839
Logs	-4.276
Rotatable Bond Count	6.0
Logd	4.121
Compound Name	(2R,3R,6R)-6-[(3S,5R,10S,12R,13R,14S,17R)-3,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethyl-4-oxoheptanoic acid
Prediction Hob Swissadme	0.0
Exact Mass	502.366
Formal Charge	0.0
Monoisotopic Mass	502.366
Hydrogen Bond Acceptor Count	5.0
Molecular Weight	502.7
Covalent Unit Count	1.0
Total Atom Stereocenter Count	10.0
Total Bond Stereocenter Count	0.0
Esol	-6.013363200000003
Inchi	InChI=1S/C31H50O5/c1-17(15-23(32)18(2)19(3)27(35)36)20-11-14-30(7)21-9-10-24-28(4,5)25(33)12-13-29(24,6)22(21)16-26(34)31(20,30)8/h17-20,24-26,33-34H,9-16H2,1-8H3,(H,35,36)/t17-,18-,19-,20-,24+,25+,26-,29-,30+,31+/m1/s1
Smiles	C[C@H](CC(=O)[C@H](C)[C@@H](C)C(=O)O)[C@H]1CC[C@@]2([C@@]1([C@@H](CC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C
Nring	4.0
Defined Bond Stereocenter Count	0.0

1. Outgoing r'ship FOUND_IN to/from Heliotropium Ramosissimum (Plant) Rel Props:Source_db:cmaup_ingredients
2. Outgoing r'ship FOUND_IN to/from Pulsatilla Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients

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