Q105007531

[object Object]
Name8-{[3-hydroxy-5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.0⁴,¹³.0⁵,¹⁰.0¹⁹,²²]docosa-1,10-diene-14,21-dione
WikidataQ105007531
Mol. formulaC42H62O16
CAS registry number-
Mol. weight822.9337

Representations

Temporary LOTUS idLTS0170693
Name8-{[3-hydroxy-5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.0⁴,¹³.0⁵,¹⁰.0¹⁹,²²]docosa-1,10-diene-14,21-dione
Canonical SMILESCOC1CC(OC2C(C)OC(OC3C(C)OC(OC4CCC5(C)C(=CCC6C(=O)OC7COC8(C)OC(=O)C(=CCC65)C78)C4)C(O)C3OC)CC2OC)OC(C)C1O
2D SMILESCOC1CC(OC2C(C)OC(OC3C(C)OC(OC4CCC5(C)C(=CCC6C(=O)OC7COC8(C)OC(=O)C(=CCC65)C78)C4)C(O)C3OC)CC2OC)OC(C)C1O
IUPAC name8-{[3-hydroxy-5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.0⁴,¹³.0⁵,¹⁰.0¹⁹,²²]docosa-1,10-diene-14,21-dione
InChIInChI=1S/C42H62O16/c1-19-33(43)27(47-6)16-30(51-19)56-35-20(2)52-31(17-28(35)48-7)57-36-21(3)53-40(34(44)37(36)49-8)54-23-13-14-41(4)22(15-23)9-10-24-26(41)12-11-25-32-29(55-38(24)45)18-50-42(32,5)58-39(25)46/h9,11,19-21,23-24,26-37,40,43-44H,10,12-18H2,1-8H3
InChIKeyGFGOAZVLUCHIET-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC2=CCC3C4C(=CCC3COC5COC1C25)CCCC4

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Apocynaceae  Vincetoxicum  Vincetoxicum atratum Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSteroidsPregnane steroids

Molecular Properties

Total atom number120
Heavy atom number58
Bond count65
Number of carbons42
Minimal number of rings8
Maximal number of rings20

Molecular Descriptors

NP-likeness score 0.99
Alogp2.08
Alogp24.34
Apol 128.0932
Bpol 92.6868
EccentricConnectivityIndexDescriptor 2609
FmfDescriptor 0.7414
Fsp3 0.8571
FragmentComplexityDescriptor 12823.16
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 2
WienerPathNumber16542
Xlogp 1.292
ZagrebIndex 330
TopoPSA 185.36