(21E,23E,25E,27E,29E,31E,33E,35S,38S)-20-[(4S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-4,6,9,10,12,14,14,36-octahydroxy-35,38-dimethyl-2-oxo-1-oxacyclooctatriaconta-21,23,25,27,29,31,33-heptaene-17-carboxylic acid

C45H71NO16 — CID 144962070

About (21E,23E,25E,27E,29E,31E,33E,35S,38S)-20-[(4S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-4,6,9,10,12,14,14,36-octahydroxy-35,38-dimethyl-2-oxo-1-oxacyclooctatriaconta-21,23,25,27,29,31,33-heptaene-17-carboxylic acid

(21E,23E,25E,27E,29E,31E,33E,35S,38S)-20-[(4S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-4,6,9,10,12,14,14,36-octahydroxy-35,38-dimethyl-2-oxo-1-oxacyclooctatriaconta-21,23,25,27,29,31,33-heptaene-17-carboxylic acid (PubChem CID 144962070) has the molecular formula C45H71NO16 and a molecular weight of 882.05 g/mol. Its IUPAC name is (21E,23E,25E,27E,29E,31E,33E,35S,38S)-20-[(4S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-4,6,9,10,12,14,14,36-octahydroxy-35,38-dimethyl-2-oxo-1-oxacyclooctatriaconta-21,23,25,27,29,31,33-heptaene-17-carboxylic acid.

Molecular Properties

• Compound Name: (21E,23E,25E,27E,29E,31E,33E,35S,38S)-20-[(4S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-4,6,9,10,12,14,14,36-octahydroxy-35,38-dimethyl-2-oxo-1-oxacyclooctatriaconta-21,23,25,27,29,31,33-heptaene-17-carboxylic acid
• PubChem CID: 144962070
• Molecular Formula: C45H71NO16
• Molecular Weight: 882.05 g/mol
• Exact Mass: 881.48
• IUPAC Name: (21E,23E,25E,27E,29E,31E,33E,35S,38S)-20-[(4S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-4,6,9,10,12,14,14,36-octahydroxy-35,38-dimethyl-2-oxo-1-oxacyclooctatriaconta-21,23,25,27,29,31,33-heptaene-17-carboxylic acid
• SMILES: C[C@H]1CC(O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(OC2OCC(O)[C@H](N)C2O)CCC(C(=O)O)CCC(O)(O)CC(O)CC(O)C(O)CCC(O)CC(O)CC(=O)O1
• InChI: InChI=1S/C45H71NO16/c1-29-15-13-11-9-7-5-3-4-6-8-10-12-14-16-35(62-44-42(55)41(46)39(53)28-60-44)19-17-31(43(56)57)21-22-45(58,59)27-34(49)25-38(52)36(50)20-18-32(47)24-33(48)26-40(54)61-30(2)23-37(29)51/h3-16,29-39,41-42,44,47-53,55,58-59H,17-28,46H2,1-2H3,(H,56,57)/b4-3+,7-5+,8-6+,11-9+,12-10+,15-13+,16-14+/t29-,30-,31?,32?,33?,34?,35?,36?,37?,38?,39?,41-,42?,44?/m0/s1
• InChIKey: YSEMVYUEONHMAC-RRUITDFNSA-N
• XLogP: 1.09
• TPSA: 310.38 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 3
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	882.05
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (21E,23E,25E,27E,29E,31E,33E,35S,38S)-20-[(4S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-4,6,9,10,12,14,14,36-octahydroxy-35,38-dimethyl-2-oxo-1-oxacyclooctatriaconta-21,23,25,27,29,31,33-heptaene-17-carboxylic acid?

The IUPAC name of (21E,23E,25E,27E,29E,31E,33E,35S,38S)-20-[(4S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-4,6,9,10,12,14,14,36-octahydroxy-35,38-dimethyl-2-oxo-1-oxacyclooctatriaconta-21,23,25,27,29,31,33-heptaene-17-carboxylic acid (CID 144962070) is (21E,23E,25E,27E,29E,31E,33E,35S,38S)-20-[(4S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-4,6,9,10,12,14,14,36-octahydroxy-35,38-dimethyl-2-oxo-1-oxacyclooctatriaconta-21,23,25,27,29,31,33-heptaene-17-carboxylic acid.

What is the SMILES notation for (21E,23E,25E,27E,29E,31E,33E,35S,38S)-20-[(4S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-4,6,9,10,12,14,14,36-octahydroxy-35,38-dimethyl-2-oxo-1-oxacyclooctatriaconta-21,23,25,27,29,31,33-heptaene-17-carboxylic acid?

The canonical SMILES for (21E,23E,25E,27E,29E,31E,33E,35S,38S)-20-[(4S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-4,6,9,10,12,14,14,36-octahydroxy-35,38-dimethyl-2-oxo-1-oxacyclooctatriaconta-21,23,25,27,29,31,33-heptaene-17-carboxylic acid is C[C@H]1CC(O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(OC2OCC(O)[C@H](N)C2O)CCC(C(=O)O)CCC(O)(O)CC(O)CC(O)C(O)CCC(O)CC(O)CC(=O)O1.

What is the InChIKey of (21E,23E,25E,27E,29E,31E,33E,35S,38S)-20-[(4S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-4,6,9,10,12,14,14,36-octahydroxy-35,38-dimethyl-2-oxo-1-oxacyclooctatriaconta-21,23,25,27,29,31,33-heptaene-17-carboxylic acid?

The InChIKey is YSEMVYUEONHMAC-RRUITDFNSA-N. The full InChI is InChI=1S/C45H71NO16/c1-29-15-13-11-9-7-5-3-4-6-8-10-12-14-16-35(62-44-42(55)41(46)39(53)28-60-44)19-17-31(43(56)57)21-22-45(58,59)27-34(49)25-38(52)36(50)20-18-32(47)24-33(48)26-40(54)61-30(2)23-37(29)51/h3-16,29-39,41-42,44,47-53,55,58-59H,17-28,46H2,1-2H3,(H,56,57)/b4-3+,7-5+,8-6+,11-9+,12-10+,15-13+,16-14+/t29-,30-,31?,32?,33?,34?,35?,36?,37?,38?,39?,41-,42?,44?/m0/s1.

What are the key properties of (21E,23E,25E,27E,29E,31E,33E,35S,38S)-20-[(4S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-4,6,9,10,12,14,14,36-octahydroxy-35,38-dimethyl-2-oxo-1-oxacyclooctatriaconta-21,23,25,27,29,31,33-heptaene-17-carboxylic acid?

(21E,23E,25E,27E,29E,31E,33E,35S,38S)-20-[(4S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-4,6,9,10,12,14,14,36-octahydroxy-35,38-dimethyl-2-oxo-1-oxacyclooctatriaconta-21,23,25,27,29,31,33-heptaene-17-carboxylic acid has a molecular weight of 882.05 g/mol, XLogP of 1.09, 3 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (21E,23E,25E,27E,29E,31E,33E,35S,38S)-20-[(4S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-4,6,9,10,12,14,14,36-octahydroxy-35,38-dimethyl-2-oxo-1-oxacyclooctatriaconta-21,23,25,27,29,31,33-heptaene-17-carboxylic acid is sourced from PubChem (CID 144962070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).