(1E,4R,5R,7S,8R,13S,16S,19R,21S,22R)-7,21-dihydroxy-8-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1,10-dien-14-one

C28H40O10 — CID 162867349

IUPAC(1E,4R,5R,7S,8R,13S,16S,19R,21S,22R)-7,21-dihydroxy-8-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1,10-dien-14-one
SMILESCO[C@@H]1C[C@H](O[C@@H]2CC3=CC[C@@H]4C(=O)O[C@@H]5CO[C@]6(C)O[C@H](O)/C(=C/C[C@H]4[C@@]3(C)C[C@@H]2O)[C@H]56)O[C@H](C)[C@H]1O
InChIInChI=1S/C28H40O10/c1-13-24(30)20(33-4)10-22(35-13)36-19-9-14-5-6-15-17(27(14,2)11-18(19)29)8-7-16-23-21(37-25(15)31)12-34-28(23,3)38-26(16)32/h5,7,13,15,17-24,26,29-30,32H,6,8-12H2,1-4H3/b16-7+/t13-,15+,17-,18+,19-,20-,21-,22+,23-,24-,26+,27+,28-/m1/s1
InChIKeyWHRJHSUZAUTTPO-JMGMTILXSA-N
MW536.62 g/mol
LogP1.56
Rot. Bonds3

About (1E,4R,5R,7S,8R,13S,16S,19R,21S,22R)-7,21-dihydroxy-8-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1,10-dien-14-one

(1E,4R,5R,7S,8R,13S,16S,19R,21S,22R)-7,21-dihydroxy-8-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1,10-dien-14-one (PubChem CID 162867349) has the molecular formula C28H40O10 and a molecular weight of 536.62 g/mol. Its IUPAC name is (1E,4R,5R,7S,8R,13S,16S,19R,21S,22R)-7,21-dihydroxy-8-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1,10-dien-14-one.

Molecular Properties

Compound Name(1E,4R,5R,7S,8R,13S,16S,19R,21S,22R)-7,21-dihydroxy-8-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1,10-dien-14-one
PubChem CID162867349
Molecular FormulaC28H40O10
Molecular Weight536.62 g/mol
Exact Mass536.26
IUPAC Name(1E,4R,5R,7S,8R,13S,16S,19R,21S,22R)-7,21-dihydroxy-8-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1,10-dien-14-one
SMILESCO[C@@H]1C[C@H](O[C@@H]2CC3=CC[C@@H]4C(=O)O[C@@H]5CO[C@]6(C)O[C@H](O)/C(=C/C[C@H]4[C@@]3(C)C[C@@H]2O)[C@H]56)O[C@H](C)[C@H]1O
InChIInChI=1S/C28H40O10/c1-13-24(30)20(33-4)10-22(35-13)36-19-9-14-5-6-15-17(27(14,2)11-18(19)29)8-7-16-23-21(37-25(15)31)12-34-28(23,3)38-26(16)32/h5,7,13,15,17-24,26,29-30,32H,6,8-12H2,1-4H3/b16-7+/t13-,15+,17-,18+,19-,20-,21-,22+,23-,24-,26+,27+,28-/m1/s1
InChIKeyWHRJHSUZAUTTPO-JMGMTILXSA-N
XLogP1.56
TPSA133.14 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.62
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1E,4R,5R,7S,8R,13S,16S,19R,21S,22R)-7,21-dihydroxy-8-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1,10-dien-14-one with MolForge

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Related Compounds

(4S,5R,7R,8R,13R,16S,19R,22R)-7-hydroxy-8-[(2S,4R,5R,6R)-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one
CID 102406153
(4S,5R,7R,8R,13R,16R,19R,22S)-7,22-dihydroxy-8-[(2S,4S,5R,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one
CID 11205104
(4S,5R,7R,8R,13R,16S,19R,22R)-8-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-7-hydroxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one
CID 102158659
(4S,5R,8S,13R,16R,19S,22S)-8-[(2S,3S,4S,5S,6S)-3-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one
CID 162951349
(4S,5R,8S,13R,16S,19R,22R)-8-[(2R,3R,4R,5R,6R)-3-hydroxy-5-[(2S,4S,5S,6S)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one
CID 162951346
(1R,2S,7R,8S,10R,11S,13R,15S,16R,19R)-8-hydroxy-7-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,15,19-trimethyl-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadec-4-ene-12,18-dione
CID 162942458
(2S,4aR,4bS,6R,7S,10aR)-6-hydroxy-7-[(2R,4R,5S,6R)-5-[(2R,4S,5S,6R)-4-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4b-methyl-2-(2-methylfuran-3-yl)-2,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-1-one
CID 162949805
(2R,4aS,4bR,6R,7R,10aR)-6-hydroxy-7-[(2S,4S,5S,6R)-4-hydroxy-5-[(2R,4R,5S,6S)-5-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4b-methyl-2-(2-methylfuran-3-yl)-2,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-1-one
CID 162967568
(2S,4aS,4bR,6R,7R,10aR)-6-hydroxy-7-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-2,4b-dimethyl-2-(2-methylfuran-3-yl)-4,4a,5,6,7,8,10,10a-octahydro-3H-phenanthren-1-one
CID 162877152
8-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one
CID 163130181
(2R,4aR,4bR,6R,7R,10aR)-2,6-dihydroxy-7-[(2R,4R,5R,6R)-5-[(2R,4S,5S,6R)-4-hydroxy-5-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4b-methyl-2-(2-methylfuran-3-yl)-4,4a,5,6,7,8,10,10a-octahydro-3H-phenanthren-1-one
CID 162963153
7-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-hydroxy-4b-methyl-2-(2-methylfuran-3-yl)-2,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-1-one
CID 73241664

Frequently Asked Questions

What is the IUPAC name of (1E,4R,5R,7S,8R,13S,16S,19R,21S,22R)-7,21-dihydroxy-8-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1,10-dien-14-one?
The IUPAC name of (1E,4R,5R,7S,8R,13S,16S,19R,21S,22R)-7,21-dihydroxy-8-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1,10-dien-14-one (CID 162867349) is (1E,4R,5R,7S,8R,13S,16S,19R,21S,22R)-7,21-dihydroxy-8-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1,10-dien-14-one.
What is the SMILES notation for (1E,4R,5R,7S,8R,13S,16S,19R,21S,22R)-7,21-dihydroxy-8-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1,10-dien-14-one?
The canonical SMILES for (1E,4R,5R,7S,8R,13S,16S,19R,21S,22R)-7,21-dihydroxy-8-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1,10-dien-14-one is CO[C@@H]1C[C@H](O[C@@H]2CC3=CC[C@@H]4C(=O)O[C@@H]5CO[C@]6(C)O[C@H](O)/C(=C/C[C@H]4[C@@]3(C)C[C@@H]2O)[C@H]56)O[C@H](C)[C@H]1O.
What is the InChIKey of (1E,4R,5R,7S,8R,13S,16S,19R,21S,22R)-7,21-dihydroxy-8-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1,10-dien-14-one?
The InChIKey is WHRJHSUZAUTTPO-JMGMTILXSA-N. The full InChI is InChI=1S/C28H40O10/c1-13-24(30)20(33-4)10-22(35-13)36-19-9-14-5-6-15-17(27(14,2)11-18(19)29)8-7-16-23-21(37-25(15)31)12-34-28(23,3)38-26(16)32/h5,7,13,15,17-24,26,29-30,32H,6,8-12H2,1-4H3/b16-7+/t13-,15+,17-,18+,19-,20-,21-,22+,23-,24-,26+,27+,28-/m1/s1.
What are the key properties of (1E,4R,5R,7S,8R,13S,16S,19R,21S,22R)-7,21-dihydroxy-8-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1,10-dien-14-one?
(1E,4R,5R,7S,8R,13S,16S,19R,21S,22R)-7,21-dihydroxy-8-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1,10-dien-14-one has a molecular weight of 536.62 g/mol, XLogP of 1.56, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4R,5R,7S,8R,13S,16S,19R,21S,22R)-7,21-dihydroxy-8-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1,10-dien-14-one is sourced from PubChem (CID 162867349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).