Structural Complex
Chemical ID: A1E9G
IUPAC Name: (3~{S},8~{S},9~{R},10~{R},11~{R},13~{R},14~{S},17~{R})-4,4,9,13,14-pentamethyl-17-[(2~{R},5~{R})-6-methyl-5,6-bis(oxidanyl)heptan-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthrene-3,11-diol
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: C1=C2CCCC[C@H]2C2CCC3CCCC3[C@@H]2C1
InChI: InChI=1S/C17H26/c1-2-6-14-12(4-1)8-10-17-15-7-3-5-13(15)9-11-16(14)17/h8,13-17H,1-7,9-11H2/t13-,14+,15+,16-,17-/m0/s1
InChI Key: CBKAHYBYIWZZPP-BIVLZKPYSA-N
Physiochemical Descriptor:
Formula: C30 H52 O4
Molecular weight: 476.731
Hydrogen Bond Acceptor: 4
Hydrogen Bond Donor: 4
Rotatable Bonds: 17
Heavy Atoms: 34
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (3~{S},8~{S},9~{R},10~{R},11~{R},13~{R},14~{S},17~{R})-4,4,9,13,14-pentamethyl-17-[(2~{R},5~{R})-6-methyl-5,6-bis(oxidanyl)heptan-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthrene-3,11-diol
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C30H52O4/c1-18(9-13-24(32)27(4,5)34)19-15-16-28(6)22-12-10-20-21(11-14-23(31)26(20,2)3)30(22,8)25(33)17-29(19,28)7/h10,18-19,21-25,31-34H,9,11-17H2,1-8H3/t18-,19-,21-,22+,23+,24-,25-,28+,29-,30+/m1/s1
InChIKey InChI 1.06 JLYBBRAAICDTIS-AYEHCKLZSA-N
SMILES_CANONICAL CACTVS 3.385 C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C
SMILES CACTVS 3.385 C[CH](CC[CH](O)C(C)(C)O)[CH]1CC[C]2(C)[CH]3CC=C4[CH](CC[CH](O)C4(C)C)[C]3(C)[CH](O)C[C]12C
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 C[C@H](CC[C@H](C(C)(C)O)O)[C@H]1CC[C@@]2([C@@]1(C[C@H]([C@@]3([C@H]2CC=C4[C@H]3CC[C@@H](C4(C)C)O)C)O)C)C
SMILES OpenEye OEToolkits 2.0.7 CC(CCC(C(C)(C)O)O)C1CCC2(C1(CC(C3(C2CC=C4C3CCC(C4(C)C)O)C)O)C)C
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