(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,4S,6R)-4-[3-[6-[(1R)-1-(2,3-dihydroindol-1-yl)ethyl]quinolin-3-yl]oxypropyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione

C59H89N3O14 — CID 176927246

About (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,4S,6R)-4-[3-[6-[(1R)-1-(2,3-dihydroindol-1-yl)ethyl]quinolin-3-yl]oxypropyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione

(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,4S,6R)-4-[3-[6-[(1R)-1-(2,3-dihydroindol-1-yl)ethyl]quinolin-3-yl]oxypropyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione (PubChem CID 176927246) has the molecular formula C59H89N3O14 and a molecular weight of 1064.37 g/mol. Its IUPAC name is (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,4S,6R)-4-[3-[6-[(1R)-1-(2,3-dihydroindol-1-yl)ethyl]quinolin-3-yl]oxypropyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione.

Molecular Properties

• Compound Name: (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,4S,6R)-4-[3-[6-[(1R)-1-(2,3-dihydroindol-1-yl)ethyl]quinolin-3-yl]oxypropyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
• PubChem CID: 176927246
• Molecular Formula: C59H89N3O14
• Molecular Weight: 1064.37 g/mol
• Exact Mass: 1063.63
• IUPAC Name: (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,4S,6R)-4-[3-[6-[(1R)-1-(2,3-dihydroindol-1-yl)ethyl]quinolin-3-yl]oxypropyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCCOc3cnc4ccc([C@@H](C)N5CCc6ccccc65)cc4c3)C2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C59H89N3O14/c1-15-47-59(11,68)52(65)35(4)49(63)33(2)30-58(10,70-14)54(36(5)51(37(6)55(67)74-47)75-48-31-57(9,69-13)53(66)39(8)73-48)76-56-50(64)46(27-34(3)72-56)61(12)24-18-26-71-43-29-42-28-41(21-22-44(42)60-32-43)38(7)62-25-23-40-19-16-17-20-45(40)62/h16-17,19-22,28-29,32-39,46-48,50-54,56,64-66,68H,15,18,23-27,30-31H2,1-14H3/t33-,34-,35+,36+,37-,38-,39+,46+,47-,48?,50?,51+,52-,53+,54-,56+,57-,58-,59-/m1/s1
• InChIKey: FILUSIJXUSRWIV-LYJDPWMWSA-N
• XLogP: 6.95
• TPSA: 208.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1064.37
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,4S,6R)-4-[3-[6-[(1R)-1-(2,3-dihydroindol-1-yl)ethyl]quinolin-3-yl]oxypropyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?

The IUPAC name of (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,4S,6R)-4-[3-[6-[(1R)-1-(2,3-dihydroindol-1-yl)ethyl]quinolin-3-yl]oxypropyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione (CID 176927246) is (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,4S,6R)-4-[3-[6-[(1R)-1-(2,3-dihydroindol-1-yl)ethyl]quinolin-3-yl]oxypropyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione.

What is the SMILES notation for (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,4S,6R)-4-[3-[6-[(1R)-1-(2,3-dihydroindol-1-yl)ethyl]quinolin-3-yl]oxypropyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?

The canonical SMILES for (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,4S,6R)-4-[3-[6-[(1R)-1-(2,3-dihydroindol-1-yl)ethyl]quinolin-3-yl]oxypropyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione is CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCCOc3cnc4ccc([C@@H](C)N5CCc6ccccc65)cc4c3)C2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,4S,6R)-4-[3-[6-[(1R)-1-(2,3-dihydroindol-1-yl)ethyl]quinolin-3-yl]oxypropyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?

The InChIKey is FILUSIJXUSRWIV-LYJDPWMWSA-N. The full InChI is InChI=1S/C59H89N3O14/c1-15-47-59(11,68)52(65)35(4)49(63)33(2)30-58(10,70-14)54(36(5)51(37(6)55(67)74-47)75-48-31-57(9,69-13)53(66)39(8)73-48)76-56-50(64)46(27-34(3)72-56)61(12)24-18-26-71-43-29-42-28-41(21-22-44(42)60-32-43)38(7)62-25-23-40-19-16-17-20-45(40)62/h16-17,19-22,28-29,32-39,46-48,50-54,56,64-66,68H,15,18,23-27,30-31H2,1-14H3/t33-,34-,35+,36+,37-,38-,39+,46+,47-,48?,50?,51+,52-,53+,54-,56+,57-,58-,59-/m1/s1.

What are the key properties of (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,4S,6R)-4-[3-[6-[(1R)-1-(2,3-dihydroindol-1-yl)ethyl]quinolin-3-yl]oxypropyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?

(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,4S,6R)-4-[3-[6-[(1R)-1-(2,3-dihydroindol-1-yl)ethyl]quinolin-3-yl]oxypropyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione has a molecular weight of 1064.37 g/mol, XLogP of 6.95, 15 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,4S,6R)-4-[3-[6-[(1R)-1-(2,3-dihydroindol-1-yl)ethyl]quinolin-3-yl]oxypropyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione is sourced from PubChem (CID 176927246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).