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246868-97-3 | 1H-Benz[e]indene-6-propanoic acid, dodecahydro-6,9a,9b-trimethyl-7-(1-methylethenyl)-3-[(2S,5S)-tetrahydro-5-hydroxy-5-(1-hydroxy-1-methylethyl)-2-methyl-2-furanyl]-, (3S,3aR,5aR,6S,7S,9aR,9bR)-
CAS No: 246868-97-3 Catalog No: AG002P15 MDL No:MFCD20260477
Product Description
Catalog Number:
AG002P15
Chemical Name:
1H-Benz[e]indene-6-propanoic acid, dodecahydro-6,9a,9b-trimethyl-7-(1-methylethenyl)-3-[(2S,5S)-tetrahydro-5-hydroxy-5-(1-hydroxy-1-methylethyl)-2-methyl-2-furanyl]-, (3S,3aR,5aR,6S,7S,9aR,9bR)-
CAS Number:
246868-97-3
Molecular Formula:
C30H50O5
Molecular Weight:
490.7150
MDL Number:
MFCD20260477
IUPAC Name:
3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(2S)-5-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
InChI:
InChI=1S/C30H50O5/c1-19(2)20-11-16-28(7)23(26(20,5)14-13-24(31)32)10-9-21-22(12-15-27(21,28)6)29(8)17-18-30(34,35-29)25(3,4)33/h20-23,33-34H,1,9-18H2,2-8H3,(H,31,32)/t20-,21+,22-,23+,26-,27+,28+,29-,30?/m0/s1
InChI Key:
UTPZDJKEZVYWGA-KWGMKSPHSA-N
SMILES:
OC(=O)CC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]1[C@]1(C)CC[C@@](O1)(O)C(O)(C)C)C)C(=C)C
Properties
Complexity:
882
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
8
Defined Bond Stereocenter Count:
0
Exact Mass:
490.366g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
490.725g/mol
Monoisotopic Mass:
490.366g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
87A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
6.5
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