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[(3R,10S,13S,17S)-17-(5,6-dimethylhept-3-en-2-yl)-5,6-dihydroxy-10,,1

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摘 要: [(3R,10S,13S,17S)-17-(5,6-dimethylhept-3-en-2-yl)-5,6-dihydroxy-10,,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate; dioxoosmium;,pyridine,Canonical SMILES: CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2=CC(C4(C3(CCC(C4
[Synonyms]

[Structure]
 [(3R,10S,13S,17S)-17-(5,6-dimethylhept-3-en-2-yl)-5,6-dihydroxy-10,,1

[ Properties Computed from Structure]
Molecular Weight774.02842 [g/mol]
Molecular FormulaC35H53NO6Os
H-Bond Donor2
H-Bond Acceptor7
Rotatable Bond Count6
Exact Mass775.348767
MonoIsotopic Mass775.348767
Topological Polar Surface Area114
Heavy Atom Count43
Formal Charge0
Complexity964
Isotope Atom Count0
Defined Atom StereoCenter Count4
Undefined Atom StereoCenter Count6
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count1
Covalently-Bonded Unit Count3

[ Descriptors Computed from Structure]
IUPAC Name: [(3R,10S,13S,17S)-17-(5,6-dimethylhept-3-en-2-yl)-5,6-dihydroxy-10,
13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,
17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate; dioxoosmium;
pyridine
Canonical SMILES: CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2=CC(C4(C3(CCC(C4)OC(=O)C)C)O)O)C.C1=CC=
NC=C1.O=[Os]=O
Isomeric SMILES: CC(C)C(C)C=CC(C)[C@@H]1CCC2[C@]1(CCC3C2=CC(C4([C@]3(CC[C@H](C4)OC(=O)C)
C)O)O)C.C1=CC=NC=C1.O=[Os]=O
InChI: InChI=1/C30H48O4.C5H5N.2O.Os/c1-18(2)19(3)8-9-20(4)24-10-11-25-23-16-27
(32)30(33)17-22(34-21(5)31)12-15-29(30,7)26(23)13-14-28(24,
25)6;1-2-4-6-5-3-1;;;/h8-9,16,18-20,22,24-27,32-33H,10-15,17H2,
1-7H3;1-5H;;;/t19u,20u,22-,24u,25u,26u,27?,28u,29u,
30?;;;;/m1..../s1/rC30H48O4.C5H5N.O2Os/c1-18(2)19(3)8-9-20(4)24-10-11-
25-23-16-27(32)30(33)17-22(34-21(5)31)12-15-29(30,7)26(23)13-14-28(24,
25)6;1-2-4-6-5-3-1;1-3-2/h8-9,16,18-20,22,24-27,32-33H,10-15,17H2,
1-7H3;1-5H;/t19u,20u,22-,24u,25u,26u,27?,28u,29u,30?;;/m1../s1

 
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