Chemical ID: 3966161

CC1(C2=CCC3C4(CC(C(C4(CC(=O)C3(C2C=C(C1=O)O)C)C)C(C)(C(=O)C=CC(C)(C)O)O)O)C)C
Chemical ID:
3966161
Name [?]:
17-(1,5-dihydroxy-1,5-dimethyl-2-oxo-hex-3-enyl)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione
SMILES [?]:
CC1(C2=CCC3C4(CC(C(C4(CC(=O)C3(C2C=C(C1=O)O)C)C)C(C)(C(=O)C=CC(C)(C)O)O)O)C)C
InChi [?]:
InChI=1/C30H42O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-13,17,19-20,23,31-32,36-37H,10,14-15H2,1-8H3
InChi Info:
AuxInfo=1/0/N:31,32,1,37,36,23,22,25,4,5,28,29,17,8,12,3,16,18,9,6,26,13,10,19,30,2,7,11,15,24,21,35,27,14,20,33,34/E:(1,2)(3,4)/rA:37cCCCCCCCCCCCCCOCCCCCOOCCCCCOCCCCCOOOCC/rB:s1;s2;d3;s4;s5;s6;s7;s8;s9;s7s10;s11;s12;d13;s6s13;s3s15;s16;d17;s2s18;d19;s18;s15;s11;s10;s24;s24;d26;s26;w28;s29;s30;s30;s30;s24;s9;s7;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C30H42O7
All Atoms:37
Heavy Atoms:37
Chiral Atoms:8
ZAP Information [?]
Total:10.5563
Area:680.87
Solvation:-6.46542
Coulombic:-92.8198
Bond Count [?]
All:40
Single:34
Double:6
Rotors:4
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:514.65
H-Bond Donors:4
H-Bond Acceptors:7
XLogP:2.59
LogP (Chemaxon):4.39

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