(4R,9R,10R,12S,17S,20R,21E,23E,25E,27E,29E,31E,33E,36R)-20-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-4,9,10,12,14,14,36-heptahydroxy-17-methyl-1-oxacyclooctatriaconta-21,23,25,27,29,31,33-heptaen-2-one;ethane;formic acid

C47H79NO15 — CID 144828560

About (4R,9R,10R,12S,17S,20R,21E,23E,25E,27E,29E,31E,33E,36R)-20-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-4,9,10,12,14,14,36-heptahydroxy-17-methyl-1-oxacyclooctatriaconta-21,23,25,27,29,31,33-heptaen-2-one;ethane;formic acid

(4R,9R,10R,12S,17S,20R,21E,23E,25E,27E,29E,31E,33E,36R)-20-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-4,9,10,12,14,14,36-heptahydroxy-17-methyl-1-oxacyclooctatriaconta-21,23,25,27,29,31,33-heptaen-2-one;ethane;formic acid (PubChem CID 144828560) has the molecular formula C47H79NO15 and a molecular weight of 898.14 g/mol. Its IUPAC name is (4R,9R,10R,12S,17S,20R,21E,23E,25E,27E,29E,31E,33E,36R)-20-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-4,9,10,12,14,14,36-heptahydroxy-17-methyl-1-oxacyclooctatriaconta-21,23,25,27,29,31,33-heptaen-2-one;ethane;formic acid.

Molecular Properties

• Compound Name: (4R,9R,10R,12S,17S,20R,21E,23E,25E,27E,29E,31E,33E,36R)-20-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-4,9,10,12,14,14,36-heptahydroxy-17-methyl-1-oxacyclooctatriaconta-21,23,25,27,29,31,33-heptaen-2-one;ethane;formic acid
• PubChem CID: 144828560
• Molecular Formula: C47H79NO15
• Molecular Weight: 898.14 g/mol
• Exact Mass: 897.54
• IUPAC Name: (4R,9R,10R,12S,17S,20R,21E,23E,25E,27E,29E,31E,33E,36R)-20-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-4,9,10,12,14,14,36-heptahydroxy-17-methyl-1-oxacyclooctatriaconta-21,23,25,27,29,31,33-heptaen-2-one;ethane;formic acid
• SMILES: CC.CC1OC(O[C@H]2/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C[C@@H](O)CCOC(=O)C[C@H](O)CCCC[C@@H](O)[C@H](O)C[C@H](O)CC(O)(O)CC[C@@H](C)CC2)C(O)C(N)C1O.O=CO
• InChI: InChI=1S/C44H71NO13.C2H6.CH2O2/c1-31-22-23-36(58-43-42(53)40(45)41(52)32(2)57-43)20-15-13-11-9-7-5-3-4-6-8-10-12-14-18-33(46)25-27-56-39(51)29-34(47)19-16-17-21-37(49)38(50)28-35(48)30-44(54,55)26-24-31;1-2;2-1-3/h3-15,20,31-38,40-43,46-50,52-55H,16-19,21-30,45H2,1-2H3;1-2H3;1H,(H,2,3)/b5-3+,6-4+,9-7+,10-8+,13-11+,14-12+,20-15+;;/t31-,32?,33+,34+,35-,36-,37+,38+,40?,41?,42?,43?;;/m0../s1
• InChIKey: JMRYYPBHMYDAQV-FLEFUNRJSA-N
• XLogP: 3.54
• TPSA: 290.15 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 2
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	898.14
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,9R,10R,12S,17S,20R,21E,23E,25E,27E,29E,31E,33E,36R)-20-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-4,9,10,12,14,14,36-heptahydroxy-17-methyl-1-oxacyclooctatriaconta-21,23,25,27,29,31,33-heptaen-2-one;ethane;formic acid?

The IUPAC name of (4R,9R,10R,12S,17S,20R,21E,23E,25E,27E,29E,31E,33E,36R)-20-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-4,9,10,12,14,14,36-heptahydroxy-17-methyl-1-oxacyclooctatriaconta-21,23,25,27,29,31,33-heptaen-2-one;ethane;formic acid (CID 144828560) is (4R,9R,10R,12S,17S,20R,21E,23E,25E,27E,29E,31E,33E,36R)-20-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-4,9,10,12,14,14,36-heptahydroxy-17-methyl-1-oxacyclooctatriaconta-21,23,25,27,29,31,33-heptaen-2-one;ethane;formic acid.

What is the SMILES notation for (4R,9R,10R,12S,17S,20R,21E,23E,25E,27E,29E,31E,33E,36R)-20-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-4,9,10,12,14,14,36-heptahydroxy-17-methyl-1-oxacyclooctatriaconta-21,23,25,27,29,31,33-heptaen-2-one;ethane;formic acid?

The canonical SMILES for (4R,9R,10R,12S,17S,20R,21E,23E,25E,27E,29E,31E,33E,36R)-20-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-4,9,10,12,14,14,36-heptahydroxy-17-methyl-1-oxacyclooctatriaconta-21,23,25,27,29,31,33-heptaen-2-one;ethane;formic acid is CC.CC1OC(O[C@H]2/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C[C@@H](O)CCOC(=O)C[C@H](O)CCCC[C@@H](O)[C@H](O)C[C@H](O)CC(O)(O)CC[C@@H](C)CC2)C(O)C(N)C1O.O=CO.

What is the InChIKey of (4R,9R,10R,12S,17S,20R,21E,23E,25E,27E,29E,31E,33E,36R)-20-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-4,9,10,12,14,14,36-heptahydroxy-17-methyl-1-oxacyclooctatriaconta-21,23,25,27,29,31,33-heptaen-2-one;ethane;formic acid?

The InChIKey is JMRYYPBHMYDAQV-FLEFUNRJSA-N. The full InChI is InChI=1S/C44H71NO13.C2H6.CH2O2/c1-31-22-23-36(58-43-42(53)40(45)41(52)32(2)57-43)20-15-13-11-9-7-5-3-4-6-8-10-12-14-18-33(46)25-27-56-39(51)29-34(47)19-16-17-21-37(49)38(50)28-35(48)30-44(54,55)26-24-31;1-2;2-1-3/h3-15,20,31-38,40-43,46-50,52-55H,16-19,21-30,45H2,1-2H3;1-2H3;1H,(H,2,3)/b5-3+,6-4+,9-7+,10-8+,13-11+,14-12+,20-15+;;/t31-,32?,33+,34+,35-,36-,37+,38+,40?,41?,42?,43?;;/m0../s1.

What are the key properties of (4R,9R,10R,12S,17S,20R,21E,23E,25E,27E,29E,31E,33E,36R)-20-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-4,9,10,12,14,14,36-heptahydroxy-17-methyl-1-oxacyclooctatriaconta-21,23,25,27,29,31,33-heptaen-2-one;ethane;formic acid?

(4R,9R,10R,12S,17S,20R,21E,23E,25E,27E,29E,31E,33E,36R)-20-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-4,9,10,12,14,14,36-heptahydroxy-17-methyl-1-oxacyclooctatriaconta-21,23,25,27,29,31,33-heptaen-2-one;ethane;formic acid has a molecular weight of 898.14 g/mol, XLogP of 3.54, 2 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,9R,10R,12S,17S,20R,21E,23E,25E,27E,29E,31E,33E,36R)-20-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-4,9,10,12,14,14,36-heptahydroxy-17-methyl-1-oxacyclooctatriaconta-21,23,25,27,29,31,33-heptaen-2-one;ethane;formic acid is sourced from PubChem (CID 144828560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).