Q105003621

[object Object]
Name(1s,3ar,3br,5ar,9ar,9br,11ar)-1-[(5r)-5-hydroxy-6-methylhepta-1,6-dien-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydrocyclopenta[a]phenanthren-7-one
WikidataQ105003621
Mol. formulaC30H48O2
CAS registry number-
Mol. weight440.702

Representations

Temporary LOTUS idLTS0050087
Name(1s,3ar,3br,5ar,9ar,9br,11ar)-1-[(5r)-5-hydroxy-6-methylhepta-1,6-dien-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydrocyclopenta[a]phenanthren-7-one
Canonical SMILESC=C(CC[C@@H](O)C(=C)C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]12C
2D SMILESC=C(C)C(O)CCC(=C)C1CCC2(C)C1CCC1C3(C)CCC(=O)C(C)(C)C3CCC12C
IUPAC name(1S,3aR,3bR,5aR,9aR,9bR,11aR)-1-[(5R)-5-hydroxy-6-methylhepta-1,6-dien-2-yl]-3a,3b,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-one
InChIInChI=1S/C30H48O2/c1-19(2)23(31)11-9-20(3)21-13-17-29(7)22(21)10-12-25-28(6)16-15-26(32)27(4,5)24(28)14-18-30(25,29)8/h21-25,31H,1,3,9-18H2,2,4-8H3/t21-,22-,23-,24+,25-,28+,29-,30-/m1/s1
InChIKeyFWVMDBXDZDSDKH-USRSQHHDSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1CCC2C(C1)CCC3C4CCCC4CCC23

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Meliaceae  Chisocheton  Chisocheton macrophyllus Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsDammarane and Protostane triterpenoids

Molecular Properties

Total atom number80
Heavy atom number32
Bond count35
Number of carbons30
Minimal number of rings4
Maximal number of rings10

Molecular Descriptors

NP-likeness score 1.01
Alogp6.89
Alogp247.5
Apol 86.4101
Bpol 53.4319
EccentricConnectivityIndexDescriptor 769
FmfDescriptor 0.5313
Fsp3 0.8333
FragmentComplexityDescriptor 5897.02
PetitjeanNumber 0.4667
LipinskiRuleOf5Failures 1
WienerPathNumber2779
Xlogp 8.711
ZagrebIndex 186
TopoPSA 37.3