(21E,23E,25E,27E,29E,31E,33E)-20-[(3R,4R,5R,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,6,11,12,16,18,36-heptahydroxy-35,37,38-trimethyl-2,8,14-trioxo-1-oxacyclooctatriaconta-21,23,25,27,29,31,33-heptaene-17-carboxylic acid;cerium

C47H71CeNO17 — CID 88830935

About (21E,23E,25E,27E,29E,31E,33E)-20-[(3R,4R,5R,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,6,11,12,16,18,36-heptahydroxy-35,37,38-trimethyl-2,8,14-trioxo-1-oxacyclooctatriaconta-21,23,25,27,29,31,33-heptaene-17-carboxylic acid;cerium

(21E,23E,25E,27E,29E,31E,33E)-20-[(3R,4R,5R,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,6,11,12,16,18,36-heptahydroxy-35,37,38-trimethyl-2,8,14-trioxo-1-oxacyclooctatriaconta-21,23,25,27,29,31,33-heptaene-17-carboxylic acid;cerium (PubChem CID 88830935) has the molecular formula C47H71CeNO17 and a molecular weight of 1062.19 g/mol. Its IUPAC name is (21E,23E,25E,27E,29E,31E,33E)-20-[(3R,4R,5R,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,6,11,12,16,18,36-heptahydroxy-35,37,38-trimethyl-2,8,14-trioxo-1-oxacyclooctatriaconta-21,23,25,27,29,31,33-heptaene-17-carboxylic acid;cerium.

Molecular Properties

• Compound Name: (21E,23E,25E,27E,29E,31E,33E)-20-[(3R,4R,5R,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,6,11,12,16,18,36-heptahydroxy-35,37,38-trimethyl-2,8,14-trioxo-1-oxacyclooctatriaconta-21,23,25,27,29,31,33-heptaene-17-carboxylic acid;cerium
• PubChem CID: 88830935
• Molecular Formula: C47H71CeNO17
• Molecular Weight: 1062.19 g/mol
• Exact Mass: 1061.38
• IUPAC Name: (21E,23E,25E,27E,29E,31E,33E)-20-[(3R,4R,5R,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,6,11,12,16,18,36-heptahydroxy-35,37,38-trimethyl-2,8,14-trioxo-1-oxacyclooctatriaconta-21,23,25,27,29,31,33-heptaene-17-carboxylic acid;cerium
• SMILES: CC1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(OC2O[C@@H](C)[C@H](O)[C@@H](N)[C@H]2O)CC(O)C(C(=O)O)C(O)CC(=O)CC(O)C(O)CCC(=O)CC(O)CC(O)CC(=O)OC(C)C(C)C1O.[Ce]
• InChI: InChI=1S/C47H71NO17.Ce/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-35(65-47-45(60)42(48)44(59)30(4)64-47)26-39(56)41(46(61)62)38(55)24-34(52)23-37(54)36(53)20-19-31(49)21-32(50)22-33(51)25-40(57)63-29(3)28(2)43(27)58;/h5-18,27-30,32-33,35-39,41-45,47,50-51,53-56,58-60H,19-26,48H2,1-4H3,(H,61,62);/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+;/t27?,28?,29?,30-,32?,33?,35?,36?,37?,38?,39?,41?,42+,43?,44-,45+,47?;/m0./s1
• InChIKey: SQELXADBTQMVBA-ITKBYMRFSA-N
• XLogP: 0.76
• TPSA: 324.29 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 17
• Rotatable Bonds: 3
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1062.19
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (21E,23E,25E,27E,29E,31E,33E)-20-[(3R,4R,5R,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,6,11,12,16,18,36-heptahydroxy-35,37,38-trimethyl-2,8,14-trioxo-1-oxacyclooctatriaconta-21,23,25,27,29,31,33-heptaene-17-carboxylic acid;cerium?

The IUPAC name of (21E,23E,25E,27E,29E,31E,33E)-20-[(3R,4R,5R,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,6,11,12,16,18,36-heptahydroxy-35,37,38-trimethyl-2,8,14-trioxo-1-oxacyclooctatriaconta-21,23,25,27,29,31,33-heptaene-17-carboxylic acid;cerium (CID 88830935) is (21E,23E,25E,27E,29E,31E,33E)-20-[(3R,4R,5R,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,6,11,12,16,18,36-heptahydroxy-35,37,38-trimethyl-2,8,14-trioxo-1-oxacyclooctatriaconta-21,23,25,27,29,31,33-heptaene-17-carboxylic acid;cerium.

What is the SMILES notation for (21E,23E,25E,27E,29E,31E,33E)-20-[(3R,4R,5R,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,6,11,12,16,18,36-heptahydroxy-35,37,38-trimethyl-2,8,14-trioxo-1-oxacyclooctatriaconta-21,23,25,27,29,31,33-heptaene-17-carboxylic acid;cerium?

The canonical SMILES for (21E,23E,25E,27E,29E,31E,33E)-20-[(3R,4R,5R,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,6,11,12,16,18,36-heptahydroxy-35,37,38-trimethyl-2,8,14-trioxo-1-oxacyclooctatriaconta-21,23,25,27,29,31,33-heptaene-17-carboxylic acid;cerium is CC1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(OC2O[C@@H](C)[C@H](O)[C@@H](N)[C@H]2O)CC(O)C(C(=O)O)C(O)CC(=O)CC(O)C(O)CCC(=O)CC(O)CC(O)CC(=O)OC(C)C(C)C1O.[Ce].

What is the InChIKey of (21E,23E,25E,27E,29E,31E,33E)-20-[(3R,4R,5R,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,6,11,12,16,18,36-heptahydroxy-35,37,38-trimethyl-2,8,14-trioxo-1-oxacyclooctatriaconta-21,23,25,27,29,31,33-heptaene-17-carboxylic acid;cerium?

The InChIKey is SQELXADBTQMVBA-ITKBYMRFSA-N. The full InChI is InChI=1S/C47H71NO17.Ce/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-35(65-47-45(60)42(48)44(59)30(4)64-47)26-39(56)41(46(61)62)38(55)24-34(52)23-37(54)36(53)20-19-31(49)21-32(50)22-33(51)25-40(57)63-29(3)28(2)43(27)58;/h5-18,27-30,32-33,35-39,41-45,47,50-51,53-56,58-60H,19-26,48H2,1-4H3,(H,61,62);/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+;/t27?,28?,29?,30-,32?,33?,35?,36?,37?,38?,39?,41?,42+,43?,44-,45+,47?;/m0./s1.

What are the key properties of (21E,23E,25E,27E,29E,31E,33E)-20-[(3R,4R,5R,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,6,11,12,16,18,36-heptahydroxy-35,37,38-trimethyl-2,8,14-trioxo-1-oxacyclooctatriaconta-21,23,25,27,29,31,33-heptaene-17-carboxylic acid;cerium?

(21E,23E,25E,27E,29E,31E,33E)-20-[(3R,4R,5R,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,6,11,12,16,18,36-heptahydroxy-35,37,38-trimethyl-2,8,14-trioxo-1-oxacyclooctatriaconta-21,23,25,27,29,31,33-heptaene-17-carboxylic acid;cerium has a molecular weight of 1062.19 g/mol, XLogP of 0.76, 3 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (21E,23E,25E,27E,29E,31E,33E)-20-[(3R,4R,5R,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,6,11,12,16,18,36-heptahydroxy-35,37,38-trimethyl-2,8,14-trioxo-1-oxacyclooctatriaconta-21,23,25,27,29,31,33-heptaene-17-carboxylic acid;cerium is sourced from PubChem (CID 88830935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).