Q105110788

[object Object]
Name2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-({10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl}oxy)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
WikidataQ105110788
Mol. formulaC39H63NO10
CAS registry number-
Mol. weight705.9197

Representations

Temporary LOTUS idLTS0225728
Name2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-({10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl}oxy)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
Canonical SMILESCC1CCC2C(C)C3C(CC4C5CC=C6CC(OC7OC(CO)C(OC8OC(C)C(O)C(O)C8O)C(O)C7O)CCC6(C)C5CCC43C)N2C1
2D SMILESCC1CCC2C(C)C3C(CC4C5CC=C6CC(OC7OC(CO)C(OC8OC(C)C(O)C(O)C8O)C(O)C7O)CCC6(C)C5CCC43C)N2C1
IUPAC name2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-({10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl}oxy)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
InChIInChI=1S/C39H63NO10/c1-18-6-9-26-19(2)29-27(40(26)16-18)15-25-23-8-7-21-14-22(10-12-38(21,4)24(23)11-13-39(25,29)5)48-37-34(46)32(44)35(28(17-41)49-37)50-36-33(45)31(43)30(42)20(3)47-36/h7,18-20,22-37,41-46H,6,8-17H2,1-5H3
InChIKeyIBVPROGUDFDQRN-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=C2CCCCC2C3CCC4C5CC6N(CCCC6)C5CC4C3C1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Liliaceae  Fritillaria  Fritillaria stenanthera Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Alkaloids|AlkaloidsPseudoalkaloids (transamidation)|PseudoalkaloidsSteroidal alkaloids|Steroidal alkaloids

Molecular Properties

Total atom number113
Heavy atom number50
Bond count57
Number of carbons39
Minimal number of rings8
Maximal number of rings22

Molecular Descriptors

NP-likeness score 1
Alogp2.67
Alogp27.12
Apol 119.768
Bpol 78.516
EccentricConnectivityIndexDescriptor 2002
FmfDescriptor 0.76
Fsp3 0.9487
FragmentComplexityDescriptor 11950.11
PetitjeanNumber 0.4783
LipinskiRuleOf5Failures 3
WienerPathNumber10587
Xlogp 3.772
ZagrebIndex 296
TopoPSA 161.54