Q105143914

[object Object]
Name8,19-dihydroxy-7-(hydroxymethyl)-1,7,11,16,20,20-hexamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-3-en-5-one
WikidataQ105143914
Mol. formulaC30H48O4
CAS registry number-
Mol. weight472.7009

Representations

Temporary LOTUS idLTS0163070
Name8,19-dihydroxy-7-(hydroxymethyl)-1,7,11,16,20,20-hexamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-3-en-5-one
Canonical SMILESCC12CCC3C(C)(C)C(O)CCC3(C)C1CCC1C(=CC(=O)C3C(C)(CO)C(O)CCC13C)C2
2D SMILESCC12CCC3C(C)(C)C(O)CCC3(C)C1CCC1C(=CC(=O)C3C(C)(CO)C(O)CCC13C)C2
IUPAC name8,19-dihydroxy-7-(hydroxymethyl)-1,7,11,16,20,20-hexamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-3-en-5-one
InChIInChI=1S/C30H48O4/c1-26(2)21-9-12-27(3)16-18-15-20(32)25-28(4,13-11-24(34)30(25,6)17-31)19(18)7-8-22(27)29(21,5)14-10-23(26)33/h15,19,21-25,31,33-34H,7-14,16-17H2,1-6H3
InChIKeyKOODQVYYUVVRJN-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=C2CC3CCC4CCCCC4C3CCC2C5CCCCC5C1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lycopodiaceae  Palhinhaea  Palhinhaea cernua Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsSerratane triterpenoids

Molecular Properties

Total atom number82
Heavy atom number34
Bond count38
Number of carbons30
Minimal number of rings5
Maximal number of rings14

Molecular Descriptors

NP-likeness score 1.01
Alogp4.43
Alogp219.63
Apol 88.0141
Bpol 53.4319
EccentricConnectivityIndexDescriptor 747
FmfDescriptor 0.6765
Fsp3 0.9
FragmentComplexityDescriptor 6274.04
PetitjeanNumber 0.4615
LipinskiRuleOf5Failures 1
WienerPathNumber2931
Xlogp 6.612
ZagrebIndex 206
TopoPSA 77.76