(4R,6R,9R,10R,12R,14S,17R,20R,21E,23E,25E,27E,29E,31E,33E,36R)-20-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-4,6,9,10,12,14,36-heptahydroxy-2-oxo-1-oxacyclooctatriaconta-21,23,25,27,29,31,33-heptaene-17-carboxylic acid

C44H69NO15 — CID 144828539

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

(4R,6R,9R,10R,12R,14S,17R,20R,21E,23E,25E,27E,29E,31E,33E,36R)-20-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-4,6,9,10,12,14,36-heptahydroxy-2-oxo-1-oxacyclooctatriaconta-21,23,25,27,29,31,33-heptaene-17-carboxylic acid (PubChem CID 144828539) has the molecular formula C44H69NO15 and a molecular weight of 852.03 g/mol. Its IUPAC name is (4R,6R,9R,10R,12R,14S,17R,20R,21E,23E,25E,27E,29E,31E,33E,36R)-20-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-4,6,9,10,12,14,36-heptahydroxy-2-oxo-1-oxacyclooctatriaconta-21,23,25,27,29,31,33-heptaene-17-carboxylic acid.

Molecular Properties

• Compound Name: (4R,6R,9R,10R,12R,14S,17R,20R,21E,23E,25E,27E,29E,31E,33E,36R)-20-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-4,6,9,10,12,14,36-heptahydroxy-2-oxo-1-oxacyclooctatriaconta-21,23,25,27,29,31,33-heptaene-17-carboxylic acid
• PubChem CID: 144828539
• Molecular Formula: C44H69NO15
• Molecular Weight: 852.03 g/mol
• Exact Mass: 851.47
• IUPAC Name: (4R,6R,9R,10R,12R,14S,17R,20R,21E,23E,25E,27E,29E,31E,33E,36R)-20-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-4,6,9,10,12,14,36-heptahydroxy-2-oxo-1-oxacyclooctatriaconta-21,23,25,27,29,31,33-heptaene-17-carboxylic acid
• SMILES: 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)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@@H](O)CC[C@@H](C(=O)O)CC2)C(O)C(N)C1O
• InChI: InChI=1S/C44H69NO15/c1-29-41(54)40(45)42(55)44(59-29)60-36-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-31(46)23-24-58-39(53)28-35(50)26-33(48)20-22-37(51)38(52)27-34(49)25-32(47)19-17-30(18-21-36)43(56)57/h2-14,16,29-38,40-42,44,46-52,54-55H,15,17-28,45H2,1H3,(H,56,57)/b4-2+,5-3+,8-6+,9-7+,12-10+,13-11+,16-14+/t29?,30-,31-,32+,33-,34-,35-,36+,37-,38-,40?,41?,42?,44?/m1/s1
• InChIKey: FFRDJGHWQMGLLX-HAYABQHWSA-N
• XLogP: 1.52
• TPSA: 290.15 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 3
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.03
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of (4R,6R,9R,10R,12R,14S,17R,20R,21E,23E,25E,27E,29E,31E,33E,36R)-20-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-4,6,9,10,12,14,36-heptahydroxy-2-oxo-1-oxacyclooctatriaconta-21,23,25,27,29,31,33-heptaene-17-carboxylic acid (CID 144828539) is (4R,6R,9R,10R,12R,14S,17R,20R,21E,23E,25E,27E,29E,31E,33E,36R)-20-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-4,6,9,10,12,14,36-heptahydroxy-2-oxo-1-oxacyclooctatriaconta-21,23,25,27,29,31,33-heptaene-17-carboxylic acid.

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

The canonical SMILES for (4R,6R,9R,10R,12R,14S,17R,20R,21E,23E,25E,27E,29E,31E,33E,36R)-20-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-4,6,9,10,12,14,36-heptahydroxy-2-oxo-1-oxacyclooctatriaconta-21,23,25,27,29,31,33-heptaene-17-carboxylic acid is 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)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@@H](O)CC[C@@H](C(=O)O)CC2)C(O)C(N)C1O.

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

The InChIKey is FFRDJGHWQMGLLX-HAYABQHWSA-N. The full InChI is InChI=1S/C44H69NO15/c1-29-41(54)40(45)42(55)44(59-29)60-36-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-31(46)23-24-58-39(53)28-35(50)26-33(48)20-22-37(51)38(52)27-34(49)25-32(47)19-17-30(18-21-36)43(56)57/h2-14,16,29-38,40-42,44,46-52,54-55H,15,17-28,45H2,1H3,(H,56,57)/b4-2+,5-3+,8-6+,9-7+,12-10+,13-11+,16-14+/t29?,30-,31-,32+,33-,34-,35-,36+,37-,38-,40?,41?,42?,44?/m1/s1.

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

(4R,6R,9R,10R,12R,14S,17R,20R,21E,23E,25E,27E,29E,31E,33E,36R)-20-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-4,6,9,10,12,14,36-heptahydroxy-2-oxo-1-oxacyclooctatriaconta-21,23,25,27,29,31,33-heptaene-17-carboxylic acid has a molecular weight of 852.03 g/mol, XLogP of 1.52, 3 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6R,9R,10R,12R,14S,17R,20R,21E,23E,25E,27E,29E,31E,33E,36R)-20-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-4,6,9,10,12,14,36-heptahydroxy-2-oxo-1-oxacyclooctatriaconta-21,23,25,27,29,31,33-heptaene-17-carboxylic acid is sourced from PubChem (CID 144828539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).