Q105028072

[object Object]
Name[(1r,2r,4s,5s,6r,7s,8r,9s,10s,11r,13s,15r,17r)-5,6,7,8,9-pentahydroxy-4,17-dimethyl-13-phenyl-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0¹,¹⁰.0²,⁶.0¹¹,¹⁵]octadecan-8-yl]methyl (2e,4e,6e)-deca-2,4,6-trienoate
WikidataQ105028072
Mol. formulaC37H48O10
CAS registry number-
Mol. weight652.7724

Representations

Temporary LOTUS idLTS0125231
Name[(1r,2r,4s,5s,6r,7s,8r,9s,10s,11r,13s,15r,17r)-5,6,7,8,9-pentahydroxy-4,17-dimethyl-13-phenyl-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0¹,¹⁰.0²,⁶.0¹¹,¹⁵]octadecan-8-yl]methyl (2e,4e,6e)-deca-2,4,6-trienoate
Canonical SMILESC=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](c5ccccc5)(O[C@@H]1[C@@H]3[C@H](O)[C@](O)(COC(=O)/C=C/C=C/C=C/CCC)[C@@H](O)[C@]1(O)[C@@H](O)[C@@H](C)C[C@H]14)O2
2D SMILESC=C(C)C12CC(C)C34OC(c5ccccc5)(OC1C3C(O)C(O)(COC(=O)C=CC=CC=CCCC)C(O)C1(O)C(O)C(C)CC14)O2
IUPAC name[(1R,2R,4S,5S,6R,7S,8R,9S,10S,11R,13S,15R,17R)-5,6,7,8,9-pentahydroxy-4,17-dimethyl-13-phenyl-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0¹,¹⁰.0²,⁶.0¹¹,¹⁵]octadecan-8-yl]methyl (2E,4E,6E)-deca-2,4,6-trienoate
InChIInChI=1S/C37H48O10/c1-6-7-8-9-10-11-15-18-27(38)44-21-33(42)30(40)28-31-34(22(2)3)20-24(5)36(28,26-19-23(4)29(39)35(26,43)32(33)41)47-37(45-31,46-34)25-16-13-12-14-17-25/h8-18,23-24,26,28-32,39-43H,2,6-7,19-21H2,1,3-5H3/b9-8+,11-10+,18-15+/t23-,24+,26+,28-,29-,30-,31+,32+,33+,34+,35+,36-,37+/m0/s1
InChIKeyHGYCSHGYYIOROD-CWWWEMRHSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1C2CCC34OC1(OC2C4CCCC5CCCC53)c6ccccc6

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Thymelaeaceae  Daphne  Daphne genkwa Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsDiterpenoidsDaphnane diterpenoids

Molecular Properties

Total atom number95
Heavy atom number47
Bond count52
Number of carbons37
Minimal number of rings6
Maximal number of rings19

Molecular Descriptors

NP-likeness score 1.28
Alogp4.28
Alogp218.35
Apol 105.1461
Bpol 61.0959
EccentricConnectivityIndexDescriptor 1634
FmfDescriptor 0.5106
Fsp3 0.5946
FragmentComplexityDescriptor 7838.1
PetitjeanNumber 0.4762
LipinskiRuleOf5Failures 1
WienerPathNumber7523
Xlogp 4.79
ZagrebIndex 270
TopoPSA 155.14