(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

C28H40O10 — CID 102158659

About (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

(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 (PubChem CID 102158659) has the molecular formula C28H40O10 and a molecular weight of 536.62 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 102158659
• Molecular Formula: C28H40O10
• Molecular Weight: 536.62 g/mol
• Exact Mass: 536.26
• IUPAC Name: (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
• SMILES: CO[C@@H]1[C@@H](O)[C@H](O[C@@H]2CC3=CC[C@H]4C(=O)O[C@@H]5CO[C@]6(C)OC=C(CC[C@@H]4[C@@]3(C)C[C@H]2O)[C@H]56)O[C@H](C)[C@H]1O
• InChI: InChI=1S/C28H40O10/c1-13-22(30)24(33-4)23(31)26(36-13)38-19-9-15-6-7-16-17(27(15,2)10-18(19)29)8-5-14-11-34-28(3)21(14)20(12-35-28)37-25(16)32/h6,11,13,16-24,26,29-31H,5,7-10,12H2,1-4H3/t13-,16-,17+,18-,19-,20-,21-,22-,23-,24+,26+,27+,28+/m1/s1
• InChIKey: BGLPWKQUOIXBNP-KFPHCMNKSA-N
• XLogP: 1.56
• TPSA: 133.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.62
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CO[C@@H]1[C@@H](O)[C@H](O[C@@H]2CC3=CC[C@H]4C(=O)O[C@@H]5CO[C@]6(C)OC=C(CC[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 (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?

The InChIKey is BGLPWKQUOIXBNP-KFPHCMNKSA-N. The full InChI is InChI=1S/C28H40O10/c1-13-22(30)24(33-4)23(31)26(36-13)38-19-9-15-6-7-16-17(27(15,2)10-18(19)29)8-5-14-11-34-28(3)21(14)20(12-35-28)37-25(16)32/h6,11,13,16-24,26,29-31H,5,7-10,12H2,1-4H3/t13-,16-,17+,18-,19-,20-,21-,22-,23-,24+,26+,27+,28+/m1/s1.

What are the key properties of (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?

(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 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 (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 is sourced from PubChem (CID 102158659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).