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93368-88-8 | (3S,4R,5S,6S,8S,9R,10R,13R,14S,15R,16R,17R)-17-[(2R)-7-hydroxy-6-methyl-heptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15,16-hexol
CAS No: 93368-88-8 Catalog No: AG006G80 MDL No:
Product Description
Catalog Number:
AG006G80
Chemical Name:
(3S,4R,5S,6S,8S,9R,10R,13R,14S,15R,16R,17R)-17-[(2R)-7-hydroxy-6-methyl-heptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15,16-hexol
CAS Number:
93368-88-8
Molecular Formula:
C27H48O7
Molecular Weight:
484.6658
IUPAC Name:
(3S,4R,5S,6S,8S,9R,10S,13R,14S,15R,16R,17R)-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15,16-hexol
InChI:
InChI=1S/C27H48O7/c1-14(13-28)6-5-7-15(2)19-22(32)23(33)24-26(19,4)11-9-18-25(3)10-8-16(29)21(31)20(25)17(30)12-27(18,24)34/h14-24,28-34H,5-13H2,1-4H3/t14?,15-,16+,17+,18-,19+,20+,21+,22-,23+,24-,25-,26-,27+/m1/s1
InChI Key:
WXGHOWLKEUMJEN-JEYQDRJASA-N
SMILES:
OCC(CCC[C@H]([C@H]1[C@@H](O)[C@@H]([C@@H]2[C@]1(C)CC[C@H]1[C@@]2(O)C[C@@H]([C@@H]2[C@@]1(C)CC[C@@H]([C@@H]2O)O)O)O)C)C
Properties
Complexity:
734
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
13
Defined Bond Stereocenter Count:
0
Exact Mass:
484.34g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
7
Isotope Atom Count:
0
Molecular Weight:
484.674g/mol
Monoisotopic Mass:
484.34g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
142A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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