Q105226032

[object Object]
Name(3s,4s,4as,7s,7ar)-3-{[(1r,3as,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy}-4,7-dimethyl-hexahydro-3h-cyclopenta[c]pyran-1-one
WikidataQ105226032
Mol. formulaC40H64O4
CAS registry number-
Mol. weight608.9353

Representations

Temporary LOTUS idLTS0035989
Name(3s,4s,4as,7s,7ar)-3-{[(1r,3as,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy}-4,7-dimethyl-hexahydro-3h-cyclopenta[c]pyran-1-one
Canonical SMILESC=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@H]6OC(=O)[C@@H]7[C@@H](C)CC[C@H]7[C@@H]6C)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
2D SMILESC=C(C)C1CCC2(CO)CCC3(C)C(CCC4C5(C)CCC(OC6OC(=O)C7C(C)CCC7C6C)C(C)(C)C5CCC43C)C12
IUPAC name(3S,4S,4aS,7S,7aR)-3-{[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-icosahydro-1H-cyclopenta[a]chrysen-9-yl]oxy}-4,7-dimethyl-octahydrocyclopenta[c]pyran-1-one
InChIInChI=1S/C40H64O4/c1-23(2)26-14-19-40(22-41)21-20-38(8)28(33(26)40)12-13-30-37(7)17-16-31(36(5,6)29(37)15-18-39(30,38)9)43-35-25(4)27-11-10-24(3)32(27)34(42)44-35/h24-33,35,41H,1,10-22H2,2-9H3/t24-,25-,26-,27-,28+,29-,30+,31-,32+,33+,35-,37-,38+,39+,40+/m0/s1
InChIKeyQQSXZUVLCVXJBI-CJORCDHSSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC2CCCC2CC1OC3CCC4C(CCC5C4CCC6C7CCCC7CCC65)C3

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Nepeta  Nepeta caesarea Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsLupane triterpenoids

Molecular Properties

Total atom number108
Heavy atom number44
Bond count50
Number of carbons40
Minimal number of rings7
Maximal number of rings17

Molecular Descriptors

NP-likeness score 1
Alogp8.71
Alogp275.91
Apol 116.2828
Bpol 74.7552
EccentricConnectivityIndexDescriptor 1364
FmfDescriptor 0.7045
Fsp3 0.925
FragmentComplexityDescriptor 11104.04
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 2
WienerPathNumber6535
Xlogp 12.609
ZagrebIndex 268
TopoPSA 55.76