(3R,8S,10aS,11S,11aS)-8-[(4R,4aS,6S,8aR)-4,6-dihydroxy-1,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-2-yl]-3,11-dimethyl-1,2,3,4,6a,7,8,9,10,10a,11,11a-dodecahydrobenzo[b]quinolizin-6-one

PubChem CID: 6325354

Connections displayed (default: 10).

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Topological Polar Surface Area	60.8
Hydrogen Bond Donor Count	2.0
Heavy Atom Count	31.0
Isotope Atom Count	0.0
Molecular Complexity	696.0
Database Name	cmaup_ingredients;pubchem
Defined Atom Stereocenter Count	9.0
Iupac Name	(3R,8S,10aS,11S,11aS)-8-[(4R,4aS,6S,8aR)-4,6-dihydroxy-1,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-2-yl]-3,11-dimethyl-1,2,3,4,6a,7,8,9,10,10a,11,11a-dodecahydrobenzo[b]quinolizin-6-one
Prediction Hob	0.0
Xlogp	5.0
Molecular Formula	C27H45NO3
Prediction Swissadme	0.0
Inchi Key	XZPRQKJVCMRJRU-ZYMYBQQJSA-N
Fcsp3	0.9629629629629628
Logs	-5.309
Rotatable Bond Count	1.0
Logd	4.607
Compound Name	(3R,8S,10aS,11S,11aS)-8-[(4R,4aS,6S,8aR)-4,6-dihydroxy-1,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-2-yl]-3,11-dimethyl-1,2,3,4,6a,7,8,9,10,10a,11,11a-dodecahydrobenzo[b]quinolizin-6-one
Prediction Hob Swissadme	0.0
Exact Mass	431.34
Formal Charge	0.0
Monoisotopic Mass	431.34
Hydrogen Bond Acceptor Count	3.0
Molecular Weight	431.7
Covalent Unit Count	1.0
Total Atom Stereocenter Count	12.0
Total Bond Stereocenter Count	0.0
Esol	-5.625498200000002
Inchi	InChI=1S/C27H45NO3/c1-15-5-8-24-16(2)20-7-6-18(11-22(20)26(31)28(24)14-15)21-13-25(30)23-12-19(29)9-10-27(23,4)17(21)3/h15-25,29-30H,5-14H2,1-4H3/t15-,16+,17?,18+,19+,20+,21?,22?,23-,24+,25-,27-/m1/s1
Smiles	C[C@@H]1CC[C@H]2[C@H]([C@@H]3CC[C@@H](CC3C(=O)N2C1)C4C[C@H]([C@H]5C[C@H](CC[C@@]5(C4C)C)O)O)C
Nring	5.0
Defined Bond Stereocenter Count	0.0

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

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