(1S,2S,4R,7S,8S,11R,12S,13S,18R,20R)-7-(furan-3-yl)-13,20-dihydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosane-5,15,19-trione

C26H32O9 — CID 162990018

IUPAC(1S,2S,4R,7S,8S,11R,12S,13S,18R,20R)-7-(furan-3-yl)-13,20-dihydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosane-5,15,19-trione
SMILESCC1(C)OC(=O)C[C@H](O)[C@@]2(C)[C@H]3CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@@H]5O[C@@]54[C@]3(C)[C@@H](O)C(=O)[C@@H]12
InChIInChI=1S/C26H32O9/c1-22(2)17-16(29)18(30)25(5)13(24(17,4)14(27)10-15(28)34-22)6-8-23(3)19(12-7-9-32-11-12)33-21(31)20-26(23,25)35-20/h7,9,11,13-14,17-20,27,30H,6,8,10H2,1-5H3/t13-,14+,17+,18+,19+,20+,23+,24-,25+,26+/m1/s1
InChIKeyBMCRLPQAFRMIIT-YJZIZMJISA-N
MW488.53 g/mol
LogP2.09
Rot. Bonds1

About (1S,2S,4R,7S,8S,11R,12S,13S,18R,20R)-7-(furan-3-yl)-13,20-dihydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosane-5,15,19-trione

(1S,2S,4R,7S,8S,11R,12S,13S,18R,20R)-7-(furan-3-yl)-13,20-dihydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosane-5,15,19-trione (PubChem CID 162990018) has the molecular formula C26H32O9 and a molecular weight of 488.53 g/mol. Its IUPAC name is (1S,2S,4R,7S,8S,11R,12S,13S,18R,20R)-7-(furan-3-yl)-13,20-dihydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosane-5,15,19-trione.

Molecular Properties

Compound Name(1S,2S,4R,7S,8S,11R,12S,13S,18R,20R)-7-(furan-3-yl)-13,20-dihydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosane-5,15,19-trione
PubChem CID162990018
Molecular FormulaC26H32O9
Molecular Weight488.53 g/mol
Exact Mass488.20
IUPAC Name(1S,2S,4R,7S,8S,11R,12S,13S,18R,20R)-7-(furan-3-yl)-13,20-dihydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosane-5,15,19-trione
SMILESCC1(C)OC(=O)C[C@H](O)[C@@]2(C)[C@H]3CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@@H]5O[C@@]54[C@]3(C)[C@@H](O)C(=O)[C@@H]12
InChIInChI=1S/C26H32O9/c1-22(2)17-16(29)18(30)25(5)13(24(17,4)14(27)10-15(28)34-22)6-8-23(3)19(12-7-9-32-11-12)33-21(31)20-26(23,25)35-20/h7,9,11,13-14,17-20,27,30H,6,8,10H2,1-5H3/t13-,14+,17+,18+,19+,20+,23+,24-,25+,26+/m1/s1
InChIKeyBMCRLPQAFRMIIT-YJZIZMJISA-N
XLogP2.09
TPSA135.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2S,4R,7S,8S,11R,12S,13S,18R,20R)-7-(furan-3-yl)-13,20-dihydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosane-5,15,19-trione with MolForge

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Related Compounds

(1R,2R,4S,7S,8S,11S,12R,13S,18S)-7-(furan-3-yl)-13-hydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosane-5,15,20-trione
CID 162987736
(2S,7R,12R,13S,14R,16S,19S,20S)-19-(furan-3-yl)-12-hydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione
CID 162926277
[(1S,2R,4S,7S,8S,11R,12R,13S,18R,20R)-13-acetyloxy-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-20-yl] acetate
CID 101362570
(1S,2R,4S,7R,8S,12R,20R)-7-(furan-3-yl)-20-hydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15-dione
CID 90661950
[(1S,7S,8S,12S,13S,15R,19R)-13-acetyloxy-7-(furan-3-yl)-15-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecan-19-yl] acetate
CID 6708634
(1R,2R,4S,7S,8R,11R,12S,13R,15S,20S)-7-(furan-3-yl)-20-hydroxy-1,8,12,17,17-pentamethyl-3,6,14-trioxahexacyclo[9.9.0.02,4.02,8.012,18.013,15]icosane-5,16-dione
CID 163051739
[(1S,2S,8S,12R)-13-acetyloxy-7-(furan-3-yl)-19-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecan-15-yl] acetate
CID 16757925
(1R,2S,4R,7S,8R,10R,11R,12S,13S,18S)-7-(furan-3-yl)-10,13-dihydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosane-5,15,20-trione
CID 124870856
(1R,2S,7S,9R,10R,12S,13R,14S,16S,19S,20R)-9-[(3S)-3-cyclopentylbutyl]-19-(furan-3-yl)-12-hydroxy-9,13,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione
CID 163094771
(1R,7S,8S,12S,13S,15R)-7-(furan-3-yl)-13,15-dihydroxy-1,8,12,16,16-pentamethyl-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-5,19-dione
CID 6708618
(1R,2R,7S,9S,10S,12S,13S,14R,16S,19S,20S)-9-[(3R)-3-cyclohexylbutyl]-19-(furan-3-yl)-12-hydroxy-9,13,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione
CID 162832376
(1R,2R,4R,7S,8R,11S,12S,17R,19R)-7-(furan-3-yl)-19-hydroxy-1,8,12,16,16-pentamethyl-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-ene-5,15-dione
CID 162956545

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,7S,8S,11R,12S,13S,18R,20R)-7-(furan-3-yl)-13,20-dihydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosane-5,15,19-trione?
The IUPAC name of (1S,2S,4R,7S,8S,11R,12S,13S,18R,20R)-7-(furan-3-yl)-13,20-dihydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosane-5,15,19-trione (CID 162990018) is (1S,2S,4R,7S,8S,11R,12S,13S,18R,20R)-7-(furan-3-yl)-13,20-dihydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosane-5,15,19-trione.
What is the SMILES notation for (1S,2S,4R,7S,8S,11R,12S,13S,18R,20R)-7-(furan-3-yl)-13,20-dihydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosane-5,15,19-trione?
The canonical SMILES for (1S,2S,4R,7S,8S,11R,12S,13S,18R,20R)-7-(furan-3-yl)-13,20-dihydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosane-5,15,19-trione is CC1(C)OC(=O)C[C@H](O)[C@@]2(C)[C@H]3CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@@H]5O[C@@]54[C@]3(C)[C@@H](O)C(=O)[C@@H]12.
What is the InChIKey of (1S,2S,4R,7S,8S,11R,12S,13S,18R,20R)-7-(furan-3-yl)-13,20-dihydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosane-5,15,19-trione?
The InChIKey is BMCRLPQAFRMIIT-YJZIZMJISA-N. The full InChI is InChI=1S/C26H32O9/c1-22(2)17-16(29)18(30)25(5)13(24(17,4)14(27)10-15(28)34-22)6-8-23(3)19(12-7-9-32-11-12)33-21(31)20-26(23,25)35-20/h7,9,11,13-14,17-20,27,30H,6,8,10H2,1-5H3/t13-,14+,17+,18+,19+,20+,23+,24-,25+,26+/m1/s1.
What are the key properties of (1S,2S,4R,7S,8S,11R,12S,13S,18R,20R)-7-(furan-3-yl)-13,20-dihydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosane-5,15,19-trione?
(1S,2S,4R,7S,8S,11R,12S,13S,18R,20R)-7-(furan-3-yl)-13,20-dihydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosane-5,15,19-trione has a molecular weight of 488.53 g/mol, XLogP of 2.09, 1 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,7S,8S,11R,12S,13S,18R,20R)-7-(furan-3-yl)-13,20-dihydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosane-5,15,19-trione is sourced from PubChem (CID 162990018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).