Q105033530

[object Object]
Name(2r,6r)-2-methyl-3-methylidene-6-[(1s,3r,8r,11s,12s,15r,16r)-7,7,12,16-tetramethyl-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]heptanoic acid
WikidataQ105033530
Mol. formulaC31H48O3
CAS registry number-
Mol. weight468.7122

Representations

Temporary LOTUS idLTS0226091
Name(2r,6r)-2-methyl-3-methylidene-6-[(1s,3r,8r,11s,12s,15r,16r)-7,7,12,16-tetramethyl-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]heptanoic acid
Canonical SMILESC=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C)[C@@H](C)C(=O)O
2D SMILESC=C(CCC(C)C1CCC2(C)C3CCC4C(C)(C)C(=O)CCC45CC35CCC12C)C(C)C(=O)O
IUPAC name(2R,6R)-2-methyl-3-methylidene-6-[(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]heptanoic acid
InChIInChI=1S/C31H48O3/c1-19(21(3)26(33)34)8-9-20(2)22-12-14-29(7)24-11-10-23-27(4,5)25(32)13-15-30(23)18-31(24,30)17-16-28(22,29)6/h20-24H,1,8-18H2,2-7H3,(H,33,34)/t20-,21-,22-,23+,24+,28-,29+,30-,31+/m1/s1
InChIKeyHTNUCKDQVIZWMJ-AMIGDOOGSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1CCC23CC43CCC5CCCC5C4CCC2C1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Anacardiaceae  Mangifera  Mangifera indica Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Anacardiaceae  Mangifera  Mangifera indica Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsCycloartane triterpenoids

Molecular Properties

Total atom number82
Heavy atom number34
Bond count38
Number of carbons31
Minimal number of rings5
Maximal number of rings17

Molecular Descriptors

NP-likeness score 1.19
Alogp6.73
Alogp245.26
Apol 88.9721
Bpol 54.3899
EccentricConnectivityIndexDescriptor 894
FmfDescriptor 0.5294
Fsp3 0.871
FragmentComplexityDescriptor 6274.03
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 1
WienerPathNumber3357
Xlogp 9.783
ZagrebIndex 206
TopoPSA 54.37