Q105379379

[object Object]
Name10-[(5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)oxy]-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4a-yl 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
WikidataQ105379379
Mol. formulaC52H82O21
CAS registry number-
Mol. weight1043.1969

Representations

Temporary LOTUS idLTS0060322
Name10-[(5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)oxy]-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4a-yl 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
Canonical SMILESC=C1CCC2(OC(=O)C3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1
2D SMILESC=C1CCC2(OC(=O)C3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1
IUPAC name10-[(5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)oxy]-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4a-yl 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
InChIInChI=1S/C52H82O21/c1-22-10-15-52(73-44(65)42-38(62)36(60)33(57)27(19-53)68-42)17-16-50(6)24(25(52)18-22)8-9-30-49(5)13-12-31(48(3,4)29(49)11-14-51(30,50)7)70-47-43(72-45-39(63)35(59)32(56)23(2)67-45)41(26(55)21-66-47)71-46-40(64)37(61)34(58)28(20-54)69-46/h8,23,25-43,45-47,53-64H,1,9-21H2,2-7H3
InChIKeyZMDXTVZRZWGPDU-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=C2C3CCCCC3CCC2C4CCC5CCCCC5C4C1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Zygophyllaceae  Guaiacum  Guaiacum officinale Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Terpenoids|TerpenoidsTriterpenoids|SesquiterpenoidsGuaiane sesquiterpenoids|Guaiane sesquiterpenoids

Molecular Properties

Total atom number155
Heavy atom number73
Bond count81
Number of carbons52
Minimal number of rings9
Maximal number of rings18

Molecular Descriptors

NP-likeness score 1
Alogp-0.16
Alogp20.03
Apol 163.039
Bpol 105.929
EccentricConnectivityIndexDescriptor 3229
FmfDescriptor 0.6986
Fsp3 0.9038
FragmentComplexityDescriptor 21313.21
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 4
WienerPathNumber27144
Xlogp 2.726
ZagrebIndex 422
TopoPSA 333.67