Q105199515

[object Object]
NameMethyl (4as,6as,6br,8as,10r,11s,12ar,12bs,14bs)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
WikidataQ105199515
Mol. formulaC31H50O4
CAS registry number-
Mol. weight486.7275

Representations

Temporary LOTUS idLTS0129318
NameMethyl (4as,6as,6br,8as,10r,11s,12ar,12bs,14bs)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
Canonical SMILESCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@H]3[C@@]4(C)C[C@H](O)[C@H](O)C(C)(C)[C@H]4CC[C@@]3(C)[C@]1(C)CC2
2D SMILESCOC(=O)C12CCC(C)(C)CC1C1=CCC3C4(C)CC(O)C(O)C(C)(C)C4CCC3(C)C1(C)CC2
IUPAC namemethyl (4aS,6aS,6bR,8aS,10R,11S,12aR,12bS,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
InChIInChI=1S/C31H50O4/c1-26(2)13-15-31(25(34)35-8)16-14-29(6)19(20(31)17-26)9-10-23-28(5)18-21(32)24(33)27(3,4)22(28)11-12-30(23,29)7/h9,20-24,32-33H,10-18H2,1-8H3/t20-,21-,22+,23-,24-,28-,29+,30+,31-/m0/s1
InChIKeyOTDUGESKRJHFHR-UEIGOQARSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=C2C3CCCCC3CCC2C4CCC5CCCCC5C4C1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Melissa  Melissa officinalis Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsOleanane triterpenoids

Molecular Properties

Total atom number85
Heavy atom number35
Bond count39
Number of carbons31
Minimal number of rings5
Maximal number of rings14

Molecular Descriptors

NP-likeness score 1.05
Alogp5.71
Alogp232.56
Apol 91.1076
Bpol 57.5343
EccentricConnectivityIndexDescriptor 757
FmfDescriptor 0.6286
Fsp3 0.9032
FragmentComplexityDescriptor 6731.04
PetitjeanNumber 0.4615
LipinskiRuleOf5Failures 1
WienerPathNumber3122
Xlogp 8.561
ZagrebIndex 214
TopoPSA 66.76