Q105002308

[object Object]
Name(1r,3ar,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-3a-hydroperoxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-ol
WikidataQ105002308
Mol. formulaC29H48O3
CAS registry number-
Mol. weight444.6907

Representations

Temporary LOTUS idLTS0163786
Name(1r,3ar,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-3a-hydroperoxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-ol
Canonical SMILESC=C(C)[C@@H]1CC[C@@]2(OO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
2D SMILESC=C(C)C1CCC2(OO)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12
IUPAC name(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-hydroperoxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-icosahydro-1H-cyclopenta[a]chrysen-9-ol
InChIInChI=1S/C29H48O3/c1-18(2)19-10-15-29(32-31)17-16-27(6)20(24(19)29)8-9-22-26(5)13-12-23(30)25(3,4)21(26)11-14-28(22,27)7/h19-24,30-31H,1,8-17H2,2-7H3/t19-,20+,21-,22+,23-,24+,26-,27+,28+,29+/m0/s1
InChIKeyFVDRNFUZMPYFPK-UGWIBKDRSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1CCC2C(C1)CCC3C2CCC4C5CCCC5CCC43

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Myrtaceae  Melaleuca  Melaleuca ericifolia Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsLupane triterpenoids

Molecular Properties

Total atom number80
Heavy atom number32
Bond count36
Number of carbons29
Minimal number of rings5
Maximal number of rings14

Molecular Descriptors

NP-likeness score 1
Alogp6.46
Alogp241.79
Apol 85.4521
Bpol 52.4739
EccentricConnectivityIndexDescriptor 647
FmfDescriptor 0.6563
Fsp3 0.931
FragmentComplexityDescriptor 6064.03
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 1
WienerPathNumber2439
Xlogp 8.747
ZagrebIndex 196
TopoPSA 49.69