Q105270755

[object Object]
Name(3as,5ar,9ar,9br)-3a,3b,6,6,9a-pentamethyl-1-[(2s)-6-methylhept-5-en-2-yl]-2h,3h,4h,5h,5ah,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one
WikidataQ105270755
Mol. formulaC30H48O
CAS registry number-
Mol. weight424.7026

Representations

Temporary LOTUS idLTS0075229
Name(3as,5ar,9ar,9br)-3a,3b,6,6,9a-pentamethyl-1-[(2s)-6-methylhept-5-en-2-yl]-2h,3h,4h,5h,5ah,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one
Canonical SMILESCC(C)=CCC[C@H](C)C1=C2CC[C@H]3C(C)(CC[C@H]4C(C)(C)C(=O)CC[C@@]43C)[C@]2(C)CC1
2D SMILESCC(C)=CCCC(C)C1=C2CCC3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C2(C)CC1
IUPAC name(3aS,5aR,9aR,9bR)-3a,3b,6,6,9a-pentamethyl-1-[(2S)-6-methylhept-5-en-2-yl]-2H,3H,3aH,3bH,4H,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H-cyclopenta[a]phenanthren-7-one
InChIInChI=1S/C30H48O/c1-20(2)10-9-11-21(3)22-14-18-29(7)23(22)12-13-25-28(6)17-16-26(31)27(4,5)24(28)15-19-30(25,29)8/h10,21,24-25H,9,11-19H2,1-8H3/t21-,24-,25+,28-,29+,30?/m0/s1
InChIKeyUEAYGVWWOONEPF-WAMHUPJTSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=C2CCC3C(CCC4CCCCC43)C2CC1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Gentianaceae  Gentiana  Gentiana scabra Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsDammarane and Protostane triterpenoids

Molecular Properties

Total atom number79
Heavy atom number31
Bond count34
Number of carbons30
Minimal number of rings4
Maximal number of rings10

Molecular Descriptors

NP-likeness score 1.02
Alogp8.08
Alogp265.29
Apol 85.6081
Bpol 53.4319
EccentricConnectivityIndexDescriptor 742
FmfDescriptor 0.5484
Fsp3 0.8333
FragmentComplexityDescriptor 5794.01
PetitjeanNumber 0.4667
LipinskiRuleOf5Failures 1
WienerPathNumber2537
Xlogp 9.797
ZagrebIndex 180
TopoPSA 17.07