(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[tert-butyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-13-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-iodo-7-methoxy-3,5,7,9,11,13-hexamethyl-12-[(E)-3-quinolin-3-ylprop-2-enoxy]-oxacyclotetradecane-2,10-dione

C51H79IN2O13 — CID 89321383

About (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[tert-butyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-13-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-iodo-7-methoxy-3,5,7,9,11,13-hexamethyl-12-[(E)-3-quinolin-3-ylprop-2-enoxy]-oxacyclotetradecane-2,10-dione

(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[tert-butyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-13-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-iodo-7-methoxy-3,5,7,9,11,13-hexamethyl-12-[(E)-3-quinolin-3-ylprop-2-enoxy]-oxacyclotetradecane-2,10-dione (PubChem CID 89321383) has the molecular formula C51H79IN2O13 and a molecular weight of 1055.10 g/mol. Its IUPAC name is (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[tert-butyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-13-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-iodo-7-methoxy-3,5,7,9,11,13-hexamethyl-12-[(E)-3-quinolin-3-ylprop-2-enoxy]-oxacyclotetradecane-2,10-dione.

Molecular Properties

• Compound Name: (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[tert-butyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-13-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-iodo-7-methoxy-3,5,7,9,11,13-hexamethyl-12-[(E)-3-quinolin-3-ylprop-2-enoxy]-oxacyclotetradecane-2,10-dione
• PubChem CID: 89321383
• Molecular Formula: C51H79IN2O13
• Molecular Weight: 1055.10 g/mol
• Exact Mass: 1054.46
• IUPAC Name: (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[tert-butyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-13-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-iodo-7-methoxy-3,5,7,9,11,13-hexamethyl-12-[(E)-3-quinolin-3-ylprop-2-enoxy]-oxacyclotetradecane-2,10-dione
• SMILES: CO[C@]1(C)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC/C=C/c2cnc3ccccc3c2)[C@](C)(O)[C@@H](I)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)(C)C)[C@H]1O
• InChI: InChI=1S/C51H79IN2O13/c1-28-25-50(11,61-15)43(66-46-40(56)37(23-29(2)63-46)54(13)48(7,8)9)31(4)41(65-38-26-49(10,60-14)42(57)33(6)64-38)32(5)45(58)67-47(52)51(12,59)44(30(3)39(28)55)62-22-18-19-34-24-35-20-16-17-21-36(35)53-27-34/h16-21,24,27-33,37-38,40-44,46-47,56-57,59H,22-23,25-26H2,1-15H3/b19-18+/t28-,29-,30+,31+,32-,33+,37+,38+,40-,41+,42+,43-,44-,46+,47+,49-,50-,51+/m1/s1
• InChIKey: OAKBDAPMDCDAOY-ATDPZSTASA-N
• XLogP: 6.88
• TPSA: 184.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1055.10
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[tert-butyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-13-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-iodo-7-methoxy-3,5,7,9,11,13-hexamethyl-12-[(E)-3-quinolin-3-ylprop-2-enoxy]-oxacyclotetradecane-2,10-dione?

The IUPAC name of (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[tert-butyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-13-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-iodo-7-methoxy-3,5,7,9,11,13-hexamethyl-12-[(E)-3-quinolin-3-ylprop-2-enoxy]-oxacyclotetradecane-2,10-dione (CID 89321383) is (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[tert-butyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-13-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-iodo-7-methoxy-3,5,7,9,11,13-hexamethyl-12-[(E)-3-quinolin-3-ylprop-2-enoxy]-oxacyclotetradecane-2,10-dione.

What is the SMILES notation for (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[tert-butyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-13-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-iodo-7-methoxy-3,5,7,9,11,13-hexamethyl-12-[(E)-3-quinolin-3-ylprop-2-enoxy]-oxacyclotetradecane-2,10-dione?

The canonical SMILES for (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[tert-butyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-13-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-iodo-7-methoxy-3,5,7,9,11,13-hexamethyl-12-[(E)-3-quinolin-3-ylprop-2-enoxy]-oxacyclotetradecane-2,10-dione is CO[C@]1(C)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC/C=C/c2cnc3ccccc3c2)[C@](C)(O)[C@@H](I)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)(C)C)[C@H]1O.

What is the InChIKey of (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[tert-butyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-13-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-iodo-7-methoxy-3,5,7,9,11,13-hexamethyl-12-[(E)-3-quinolin-3-ylprop-2-enoxy]-oxacyclotetradecane-2,10-dione?

The InChIKey is OAKBDAPMDCDAOY-ATDPZSTASA-N. The full InChI is InChI=1S/C51H79IN2O13/c1-28-25-50(11,61-15)43(66-46-40(56)37(23-29(2)63-46)54(13)48(7,8)9)31(4)41(65-38-26-49(10,60-14)42(57)33(6)64-38)32(5)45(58)67-47(52)51(12,59)44(30(3)39(28)55)62-22-18-19-34-24-35-20-16-17-21-36(35)53-27-34/h16-21,24,27-33,37-38,40-44,46-47,56-57,59H,22-23,25-26H2,1-15H3/b19-18+/t28-,29-,30+,31+,32-,33+,37+,38+,40-,41+,42+,43-,44-,46+,47+,49-,50-,51+/m1/s1.

What are the key properties of (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[tert-butyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-13-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-iodo-7-methoxy-3,5,7,9,11,13-hexamethyl-12-[(E)-3-quinolin-3-ylprop-2-enoxy]-oxacyclotetradecane-2,10-dione?

(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[tert-butyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-13-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-iodo-7-methoxy-3,5,7,9,11,13-hexamethyl-12-[(E)-3-quinolin-3-ylprop-2-enoxy]-oxacyclotetradecane-2,10-dione has a molecular weight of 1055.10 g/mol, XLogP of 6.88, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[tert-butyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-13-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-iodo-7-methoxy-3,5,7,9,11,13-hexamethyl-12-[(E)-3-quinolin-3-ylprop-2-enoxy]-oxacyclotetradecane-2,10-dione is sourced from PubChem (CID 89321383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).