(1R,20R,22S,23S,24S,26R,30R)-24-methoxy-8,13,21,25,28,29,31-heptaoxahexacyclo[20.6.2.120,23.02,7.014,19.026,30]hentriaconta-2,4,6,14,16,18-hexaene

C50H56O16 — CID 139183998

IUPAC(1R,20R,22S,23S,24S,26R,30R)-24-methoxy-8,13,21,25,28,29,31-heptaoxahexacyclo[20.6.2.120,23.02,7.014,19.026,30]hentriaconta-2,4,6,14,16,18-hexaene
SMILESCO[C@H]1O[C@@H]2CO[C@@H]3O[C@H]2[C@@H]2O[C@H](O[C@H]12)c1ccccc1OCCCCOc1ccccc13.CO[C@H]1O[C@@H]2CO[C@@H]3O[C@H]2[C@@H]2O[C@H](O[C@H]12)c1ccccc1OCCCCOc1ccccc13
InChIInChI=1S/2C25H28O8/c2*1-26-25-22-21-20-19(30-25)14-29-23(31-20)15-8-2-4-10-17(15)27-12-6-7-13-28-18-11-5-3-9-16(18)24(32-21)33-22/h2*2-5,8-11,19-25H,6-7,12-14H2,1H3/t2*19-,20-,21+,22+,23-,24-,25+/m11/s1
InChIKeyADOMSJVLDZGQDO-QZSGDMSVSA-N
MW912.98 g/mol
LogP7.01
Rot. Bonds2

About (1R,20R,22S,23S,24S,26R,30R)-24-methoxy-8,13,21,25,28,29,31-heptaoxahexacyclo[20.6.2.120,23.02,7.014,19.026,30]hentriaconta-2,4,6,14,16,18-hexaene

(1R,20R,22S,23S,24S,26R,30R)-24-methoxy-8,13,21,25,28,29,31-heptaoxahexacyclo[20.6.2.120,23.02,7.014,19.026,30]hentriaconta-2,4,6,14,16,18-hexaene (PubChem CID 139183998) has the molecular formula C50H56O16 and a molecular weight of 912.98 g/mol. Its IUPAC name is (1R,20R,22S,23S,24S,26R,30R)-24-methoxy-8,13,21,25,28,29,31-heptaoxahexacyclo[20.6.2.120,23.02,7.014,19.026,30]hentriaconta-2,4,6,14,16,18-hexaene.

Molecular Properties

Compound Name(1R,20R,22S,23S,24S,26R,30R)-24-methoxy-8,13,21,25,28,29,31-heptaoxahexacyclo[20.6.2.120,23.02,7.014,19.026,30]hentriaconta-2,4,6,14,16,18-hexaene
PubChem CID139183998
Molecular FormulaC50H56O16
Molecular Weight912.98 g/mol
Exact Mass912.36
IUPAC Name(1R,20R,22S,23S,24S,26R,30R)-24-methoxy-8,13,21,25,28,29,31-heptaoxahexacyclo[20.6.2.120,23.02,7.014,19.026,30]hentriaconta-2,4,6,14,16,18-hexaene
SMILESCO[C@H]1O[C@@H]2CO[C@@H]3O[C@H]2[C@@H]2O[C@H](O[C@H]12)c1ccccc1OCCCCOc1ccccc13.CO[C@H]1O[C@@H]2CO[C@@H]3O[C@H]2[C@@H]2O[C@H](O[C@H]12)c1ccccc1OCCCCOc1ccccc13
InChIInChI=1S/2C25H28O8/c2*1-26-25-22-21-20-19(30-25)14-29-23(31-20)15-8-2-4-10-17(15)27-12-6-7-13-28-18-11-5-3-9-16(18)24(32-21)33-22/h2*2-5,8-11,19-25H,6-7,12-14H2,1H3/t2*19-,20-,21+,22+,23-,24-,25+/m11/s1
InChIKeyADOMSJVLDZGQDO-QZSGDMSVSA-N
XLogP7.01
TPSA147.68 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds2
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500912.98
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze (1R,20R,22S,23S,24S,26R,30R)-24-methoxy-8,13,21,25,28,29,31-heptaoxahexacyclo[20.6.2.120,23.02,7.014,19.026,30]hentriaconta-2,4,6,14,16,18-hexaene with MolForge

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Related Compounds

(1R,20R,22S,23S,24S,26R,30R)-24-methoxy-8,13,21,25,28,29,31-heptaoxahexacyclo[20.6.2.120,23.02,7.014,19.026,30]hentriaconta-2,4,6,14,16,18-hexaene
CID 101186889
(1R,2S,4S,6S,7S,9R)-7-methoxy-4,12-bis(2-nitrophenyl)-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 102020077
(1S,2S,4S,6R,7R,9R,12S)-7-methoxy-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 124908858
(1S,2S,4R,6S,7R,9R,12S)-7-methoxy-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 124908856
(1R,2S,4S,5S,7R)-5-methoxy-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 11076308
(1R,2S,6R,7R,9R)-7-methoxy-12-phenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-one
CID 102519122
(1R,2S,6R,7R,9R,12R)-7-methoxy-12-phenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane-4-thione
CID 10592056
(2S,4aR,6R,7R,8S,8aS)-6,7,8-trimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 92843937
(14S)-9-methoxy-4,14-diphenyl-3,5,8,11,15-pentaoxatricyclo[8.5.0.02,7]pentadecan-12-one
CID 135022537
(1S,2S,4R,7R,9S,10R,12R,13R)-9,12,13-trimethoxy-12,13-dimethyl-4-phenyl-3,5,8,11,14-pentaoxatricyclo[8.4.0.02,7]tetradecane
CID 132917532
[(2S,4aR,6S,7R,8S,8aS)-6-methoxy-7-methylsulfonyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methanesulfonate
CID 71489983
(2R,4aR,6R,7S,8S,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 906007

Frequently Asked Questions

What is the IUPAC name of (1R,20R,22S,23S,24S,26R,30R)-24-methoxy-8,13,21,25,28,29,31-heptaoxahexacyclo[20.6.2.120,23.02,7.014,19.026,30]hentriaconta-2,4,6,14,16,18-hexaene?
The IUPAC name of (1R,20R,22S,23S,24S,26R,30R)-24-methoxy-8,13,21,25,28,29,31-heptaoxahexacyclo[20.6.2.120,23.02,7.014,19.026,30]hentriaconta-2,4,6,14,16,18-hexaene (CID 139183998) is (1R,20R,22S,23S,24S,26R,30R)-24-methoxy-8,13,21,25,28,29,31-heptaoxahexacyclo[20.6.2.120,23.02,7.014,19.026,30]hentriaconta-2,4,6,14,16,18-hexaene.
What is the SMILES notation for (1R,20R,22S,23S,24S,26R,30R)-24-methoxy-8,13,21,25,28,29,31-heptaoxahexacyclo[20.6.2.120,23.02,7.014,19.026,30]hentriaconta-2,4,6,14,16,18-hexaene?
The canonical SMILES for (1R,20R,22S,23S,24S,26R,30R)-24-methoxy-8,13,21,25,28,29,31-heptaoxahexacyclo[20.6.2.120,23.02,7.014,19.026,30]hentriaconta-2,4,6,14,16,18-hexaene is CO[C@H]1O[C@@H]2CO[C@@H]3O[C@H]2[C@@H]2O[C@H](O[C@H]12)c1ccccc1OCCCCOc1ccccc13.CO[C@H]1O[C@@H]2CO[C@@H]3O[C@H]2[C@@H]2O[C@H](O[C@H]12)c1ccccc1OCCCCOc1ccccc13.
What is the InChIKey of (1R,20R,22S,23S,24S,26R,30R)-24-methoxy-8,13,21,25,28,29,31-heptaoxahexacyclo[20.6.2.120,23.02,7.014,19.026,30]hentriaconta-2,4,6,14,16,18-hexaene?
The InChIKey is ADOMSJVLDZGQDO-QZSGDMSVSA-N. The full InChI is InChI=1S/2C25H28O8/c2*1-26-25-22-21-20-19(30-25)14-29-23(31-20)15-8-2-4-10-17(15)27-12-6-7-13-28-18-11-5-3-9-16(18)24(32-21)33-22/h2*2-5,8-11,19-25H,6-7,12-14H2,1H3/t2*19-,20-,21+,22+,23-,24-,25+/m11/s1.
What are the key properties of (1R,20R,22S,23S,24S,26R,30R)-24-methoxy-8,13,21,25,28,29,31-heptaoxahexacyclo[20.6.2.120,23.02,7.014,19.026,30]hentriaconta-2,4,6,14,16,18-hexaene?
(1R,20R,22S,23S,24S,26R,30R)-24-methoxy-8,13,21,25,28,29,31-heptaoxahexacyclo[20.6.2.120,23.02,7.014,19.026,30]hentriaconta-2,4,6,14,16,18-hexaene has a molecular weight of 912.98 g/mol, XLogP of 7.01, 2 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,20R,22S,23S,24S,26R,30R)-24-methoxy-8,13,21,25,28,29,31-heptaoxahexacyclo[20.6.2.120,23.02,7.014,19.026,30]hentriaconta-2,4,6,14,16,18-hexaene is sourced from PubChem (CID 139183998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).