(3R,3aS,5aR,5bR,7R,7aS,9S,11aR,11bS,13aS,13bS)-5a,5b,11a,13b-tetramethyl-8-methylidene-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-7,9-diol

PubChem CID: 162857010

Connections displayed (default: 10).

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Topological Polar Surface Area	40.5
Hydrogen Bond Donor Count	2.0
Heavy Atom Count	31.0
Isotope Atom Count	0.0
Molecular Complexity	801.0
Database Name	cmaup_ingredients;pubchem
Defined Atom Stereocenter Count	11.0
Iupac Name	(3R,3aS,5aR,5bR,7R,7aS,9S,11aR,11bS,13aS,13bS)-5a,5b,11a,13b-tetramethyl-8-methylidene-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-7,9-diol
Prediction Hob	1.0
Xlogp	7.4
Molecular Formula	C29H46O2
Prediction Swissadme	0.0
Inchi Key	SSBVUUVGCIMTCL-GHGGGJLUSA-N
Fcsp3	0.8620689655172413
Logs	-1.026
Rotatable Bond Count	1.0
Logd	0.745
Compound Name	(3R,3aS,5aR,5bR,7R,7aS,9S,11aR,11bS,13aS,13bS)-5a,5b,11a,13b-tetramethyl-8-methylidene-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-7,9-diol
Prediction Hob Swissadme	0.0
Exact Mass	426.35
Formal Charge	0.0
Monoisotopic Mass	426.35
Hydrogen Bond Acceptor Count	2.0
Molecular Weight	426.7
Covalent Unit Count	1.0
Total Atom Stereocenter Count	11.0
Total Bond Stereocenter Count	0.0
Esol	-7.062547000000001
Inchi	InChI=1S/C29H46O2/c1-17(2)19-10-13-26(4)20(19)11-15-28(6)23(26)8-9-24-27(5)14-12-21(30)18(3)25(27)22(31)16-29(24,28)7/h19-25,30-31H,1,3,8-16H2,2,4-7H3/t19-,20-,21-,22+,23-,24-,25-,26-,27+,28+,29+/m0/s1
Smiles	CC(=C)[C@@H]1CC[C@]2([C@H]1CC[C@@]3([C@H]2CC[C@@H]4[C@]3(C[C@H]([C@H]5[C@@]4(CC[C@@H](C5=C)O)C)O)C)C)C
Nring	1.0
Defined Bond Stereocenter Count	0.0

1. Outgoing r'ship FOUND_IN to/from Alisma Plantago (Plant) Rel Props:Reference:
2. Outgoing r'ship FOUND_IN to/from Alisma Plantago-Aquatica (Plant) Rel Props:Source_db:cmaup_ingredients

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