(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

C41H62O15 — CID 102406153

About (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

(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 (PubChem CID 102406153) has the molecular formula C41H62O15 and a molecular weight of 794.93 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 102406153
• Molecular Formula: C41H62O15
• Molecular Weight: 794.93 g/mol
• Exact Mass: 794.41
• IUPAC Name: (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
• SMILES: CO[C@H]1C[C@H](O[C@H]2[C@H](O)C[C@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@@H]4CC5=CC[C@H]6C(=O)O[C@@H]7CO[C@]8(C)OC=C(CC[C@@H]6[C@@]5(C)C[C@H]4O)[C@H]78)C[C@H]3OC)O[C@@H]2C)O[C@H](C)[C@H]1O
• InChI: InChI=1S/C41H62O15/c1-19-36(44)29(46-6)14-34(50-19)55-37-20(2)51-32(13-26(37)42)56-38-21(3)52-33(15-30(38)47-7)53-28-12-23-9-10-24-25(40(23,4)16-27(28)43)11-8-22-17-48-41(5)35(22)31(18-49-41)54-39(24)45/h9,17,19-21,24-38,42-44H,8,10-16,18H2,1-7H3/t19-,20-,21-,24-,25+,26-,27-,28-,29+,30-,31-,32+,33+,34+,35-,36-,37-,38-,40+,41+/m1/s1
• InChIKey: BRAQGYOYQRQKSH-RHLZMAOLSA-N
• XLogP: 3.00
• TPSA: 179.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.93
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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)-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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CO[C@H]1C[C@H](O[C@H]2[C@H](O)C[C@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@@H]4CC5=CC[C@H]6C(=O)O[C@@H]7CO[C@]8(C)OC=C(CC[C@@H]6[C@@]5(C)C[C@H]4O)[C@H]78)C[C@H]3OC)O[C@@H]2C)O[C@H](C)[C@H]1O.

What is the InChIKey of (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?

The InChIKey is BRAQGYOYQRQKSH-RHLZMAOLSA-N. The full InChI is InChI=1S/C41H62O15/c1-19-36(44)29(46-6)14-34(50-19)55-37-20(2)51-32(13-26(37)42)56-38-21(3)52-33(15-30(38)47-7)53-28-12-23-9-10-24-25(40(23,4)16-27(28)43)11-8-22-17-48-41(5)35(22)31(18-49-41)54-39(24)45/h9,17,19-21,24-38,42-44H,8,10-16,18H2,1-7H3/t19-,20-,21-,24-,25+,26-,27-,28-,29+,30-,31-,32+,33+,34+,35-,36-,37-,38-,40+,41+/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 794.93 g/mol, XLogP of 3.00, 8 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 102406153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).