Q104913407

[object Object]
Name(2r)-2-[(1r,2s,3as,3bs,4r,7s,9ar,9bs,11as)-4-hydroxy-9a,11a-dimethyl-2,7-bis({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methylheptan-4-one
WikidataQ104913407
Mol. formulaC39H64O14
CAS registry number-
Mol. weight756.9186

Representations

Temporary LOTUS idLTS0039819
Name(2r)-2-[(1r,2s,3as,3bs,4r,7s,9ar,9bs,11as)-4-hydroxy-9a,11a-dimethyl-2,7-bis({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methylheptan-4-one
Canonical SMILESCC(C)CC(=O)C[C@@H](C)[C@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1=C[C@@H]3O
2D SMILESCC(C)CC(=O)CC(C)C1C(OC2OC(CO)C(O)C(O)C2O)CC2C3C(O)C=C4CC(OC5OC(CO)C(O)C(O)C5O)CCC4(C)C3CCC21C
IUPAC name(2R)-2-[(1R,2S,3aS,3bS,4R,7S,9aR,9bS,11aS)-4-hydroxy-9a,11a-dimethyl-2,7-bis({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-6-methylheptan-4-one
InChIInChI=1S/C39H64O14/c1-17(2)10-20(42)11-18(3)29-25(51-37-35(49)33(47)31(45)27(16-41)53-37)14-23-28-22(7-9-39(23,29)5)38(4)8-6-21(12-19(38)13-24(28)43)50-36-34(48)32(46)30(44)26(15-40)52-36/h13,17-18,21-37,40-41,43-49H,6-12,14-16H2,1-5H3/t18-,21+,22+,23+,24+,25+,26-,27-,28-,29+,30-,31-,32+,33+,34-,35-,36-,37-,38+,39+/m1/s1
InChIKeyAJUXWMBUYRRTJS-YFAMFGMBSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=C2CCCCC2C3CCC4CCCC4C3C1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asparagaceae  Camassia  Camassia cusickii Wikidata logo
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DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asparagaceae  Yucca  Yucca gloriosa Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSteroidsCholestane steroids

Molecular Properties

Total atom number117
Heavy atom number53
Bond count58
Number of carbons39
Minimal number of rings6
Maximal number of rings12

Molecular Descriptors

NP-likeness score 1.02
Alogp0.12
Alogp20.01
Apol 122.5428
Bpol 78.5872
EccentricConnectivityIndexDescriptor 1775
FmfDescriptor 0.5849
Fsp3 0.9231
FragmentComplexityDescriptor 12128.14
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 4
WienerPathNumber11412
Xlogp 2.115
ZagrebIndex 296
TopoPSA 236.06