Q105138515

[object Object]
Name(1s,2s,6s,9s,11r,12r,13s,14s,15s,16r,18s,19s,22s,23s,25r)-10,13,14,16,22,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-12-yl 2-methylbutanoate
WikidataQ105138515
Mol. formulaC32H51NO9
CAS registry number-
Mol. weight593.7499

Representations

Temporary LOTUS idLTS0077121
Name(1s,2s,6s,9s,11r,12r,13s,14s,15s,16r,18s,19s,22s,23s,25r)-10,13,14,16,22,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-12-yl 2-methylbutanoate
Canonical SMILESCCC(C)C(=O)O[C@H]1[C@H](O)[C@]2(O)[C@@H](C[C@]34O[C@]5(O)[C@@H](O)CC[C@@]3(C)[C@@H]5C[C@@H](O)[C@@H]24)[C@@H]2CN3C[C@@H](C)CC[C@H]3C(C)(O)[C@H]21
2D SMILESCCC(C)C(=O)OC1C2C(CN3CC(C)CCC3C2(C)O)C2CC34OC5(O)C(O)CCC3(C)C5CC(O)C4C2(O)C1O
IUPAC name(1S,2S,6S,9S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23S,25R)-10,13,14,16,22,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-12-yl 2-methylbutanoate
InChIInChI=1S/C32H51NO9/c1-6-16(3)27(37)41-24-23-17(14-33-13-15(2)7-8-21(33)29(23,5)38)18-12-30-25(31(18,39)26(24)36)19(34)11-20-28(30,4)10-9-22(35)32(20,40)42-30/h15-26,34-36,38-40H,6-14H2,1-5H3/t15-,16?,17-,18-,19+,20-,21-,22-,23+,24+,25+,26-,28-,29?,30+,31-,32-/m0/s1
InChIKeyKBTBHGPSEWACMW-TUXHAYILSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1C2CCCC3C2CCC4C5CCC6CC7N(CCCC7)CC6C5CC134

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Melanthiaceae  Veratrum  Veratrum nigrum Wikidata logo
Ref:
Wikidata logo

Chemical ontology


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

Molecular Properties

Total atom number93
Heavy atom number42
Bond count48
Number of carbons32
Minimal number of rings7
Maximal number of rings27

Molecular Descriptors

NP-likeness score 1.42
Alogp0.79
Alogp20.62
Apol 98.6444
Bpol 62.5236
EccentricConnectivityIndexDescriptor 933
FmfDescriptor 0.619
Fsp3 0.9688
FragmentComplexityDescriptor 8079.1
PetitjeanNumber 0.4615
LipinskiRuleOf5Failures 2
WienerPathNumber4787
Xlogp 1.612
ZagrebIndex 262
TopoPSA 160.15