Q105171179

[object Object]
Name1-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-2,8-dihydroxy-3a,6,6,9b,11a-pentamethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-10-one
WikidataQ105171179
Mol. formulaC36H58O12
CAS registry number-
Mol. weight682.8399

Representations

Temporary LOTUS idLTS0265399
Name1-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-2,8-dihydroxy-3a,6,6,9b,11a-pentamethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-10-one
Canonical SMILESCC(C)(O)CCC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(OC5OC(CO)C(O)C(O)C5O)C4(C)C)C3(C)C(=O)CC12C
2D SMILESCC(C)(O)CCC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(OC5OC(CO)C(O)C(O)C5O)C4(C)C)C3(C)C(=O)CC12C
IUPAC name1-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-2,8-dihydroxy-3a,6,6,9b,11a-pentamethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-10-one
InChIInChI=1S/C36H58O12/c1-31(2,45)12-11-23(40)36(8,46)28-20(39)14-33(5)22-10-9-17-18(35(22,7)24(41)15-34(28,33)6)13-19(38)29(32(17,3)4)48-30-27(44)26(43)25(42)21(16-37)47-30/h9,18-22,25-30,37-39,42-46H,10-16H2,1-8H3
InChIKeyMSHWJYPCLRLDEB-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=C2CCCCC2C3CCC4CCCC4C3C1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Rubiaceae  Hintonia  Hintonia latiflora Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Rubiaceae  Hintonia  Hintonia standleyana Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsCucurbitane triterpenoids

Molecular Properties

Total atom number106
Heavy atom number48
Bond count52
Number of carbons36
Minimal number of rings5
Maximal number of rings11

Molecular Descriptors

NP-likeness score 1.38
Alogp-0.49
Alogp20.24
Apol 111.658
Bpol 69.154
EccentricConnectivityIndexDescriptor 1521
FmfDescriptor 0.5
Fsp3 0.8889
FragmentComplexityDescriptor 9844.12
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 3
WienerPathNumber8337
Xlogp 0.127
ZagrebIndex 280
TopoPSA 214.44