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(13S,17S)-17-[di(propan-2-yl)carbamoyl]-13-methyl-6,7,8,9,11,12,14,15

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摘 要: (13S,17S)-17-[di(propan-2-yl)carbamoyl]-13-methyl-6,7,8,9,11,12,14,15,,16,17-decahydrocyclopenta[a]phenanthrene-3-sulfonic acid,Canonical SMILES: CC(C)N(C(C)C)C(=O)C1CCC2C1(CCC3C2CCC4=C3C=CC(=C4)S(=O)(=O)O)C,Isomeric SMILES: CC(C)N(C(C)C)C(=O)[C@H]1
[Synonyms]

[Structure]
 (13S,17S)-17-[di(propan-2-yl)carbamoyl]-13-methyl-6,7,8,9,11,12,14,15

[ Properties Computed from Structure]
Molecular Weight447.63058 [g/mol]
Molecular FormulaC25H37NO4S
XLogP5.8
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count4
Exact Mass447.244329
MonoIsotopic Mass447.244329
Topological Polar Surface Area74.7
Heavy Atom Count31
Formal Charge0
Complexity780
Isotope Atom Count0
Defined Atom StereoCenter Count2
Undefined Atom StereoCenter Count3
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (13S,17S)-17-[di(propan-2-yl)carbamoyl]-13-methyl-6,7,8,9,11,12,14,15,
16,17-decahydrocyclopenta[a]phenanthrene-3-sulfonic acid
Canonical SMILES: CC(C)N(C(C)C)C(=O)C1CCC2C1(CCC3C2CCC4=C3C=CC(=C4)S(=O)(=O)O)C
Isomeric SMILES: CC(C)N(C(C)C)C(=O)[C@H]1CCC2[C@@]1(CCC3C2CCC4=C3C=CC(=C4)S(=O)(=O)O)C
InChI: InChI=1/C25H37NO4S/c1-15(2)26(16(3)4)24(27)23-11-10-22-21-8-6-17-14-18
(31(28,29)30)7-9-19(17)20(21)12-13-25(22,23)5/h7,9,14-16,20-23H,6,8,
10-13H2,1-5H3,(H,28,29,30)/t20u,21u,22u,23-,25+/m1/s1/f/h28H

 
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