4-[3-[6-(2,3-dihydroindol-1-ylmethyl)quinolin-3-yl]oxypropyl-methylamino]-6-methyloxan-2-ol;(5S,9R,13R)-12,13-dihydroxy-7-methoxy-3,5,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione;(2R,5R)-4,6-dimethyloxane-2,5-diol;ethane;methanol

C57H93N3O13 — CID 176927285

About 4-[3-[6-(2,3-dihydroindol-1-ylmethyl)quinolin-3-yl]oxypropyl-methylamino]-6-methyloxan-2-ol;(5S,9R,13R)-12,13-dihydroxy-7-methoxy-3,5,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione;(2R,5R)-4,6-dimethyloxane-2,5-diol;ethane;methanol

4-[3-[6-(2,3-dihydroindol-1-ylmethyl)quinolin-3-yl]oxypropyl-methylamino]-6-methyloxan-2-ol;(5S,9R,13R)-12,13-dihydroxy-7-methoxy-3,5,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione;(2R,5R)-4,6-dimethyloxane-2,5-diol;ethane;methanol (PubChem CID 176927285) has the molecular formula C57H93N3O13 and a molecular weight of 1028.38 g/mol. Its IUPAC name is 4-[3-[6-(2,3-dihydroindol-1-ylmethyl)quinolin-3-yl]oxypropyl-methylamino]-6-methyloxan-2-ol;(5S,9R,13R)-12,13-dihydroxy-7-methoxy-3,5,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione;(2R,5R)-4,6-dimethyloxane-2,5-diol;ethane;methanol.

Molecular Properties

• Compound Name: 4-[3-[6-(2,3-dihydroindol-1-ylmethyl)quinolin-3-yl]oxypropyl-methylamino]-6-methyloxan-2-ol;(5S,9R,13R)-12,13-dihydroxy-7-methoxy-3,5,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione;(2R,5R)-4,6-dimethyloxane-2,5-diol;ethane;methanol
• PubChem CID: 176927285
• Molecular Formula: C57H93N3O13
• Molecular Weight: 1028.38 g/mol
• Exact Mass: 1027.67
• IUPAC Name: 4-[3-[6-(2,3-dihydroindol-1-ylmethyl)quinolin-3-yl]oxypropyl-methylamino]-6-methyloxan-2-ol;(5S,9R,13R)-12,13-dihydroxy-7-methoxy-3,5,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione;(2R,5R)-4,6-dimethyloxane-2,5-diol;ethane;methanol
• SMILES: CC.CC1CC(N(C)CCCOc2cnc3ccc(CN4CCc5ccccc54)cc3c2)CC(O)O1.CC1C[C@H](O)OC(C)[C@@H]1O.CO.COC1C[C@@H](C)CC(C)C(=O)OC[C@@](C)(O)C(O)C(C)C(=O)[C@H](C)C1
• InChI: InChI=1S/C28H35N3O3.C19H34O6.C7H14O3.C2H6.CH4O/c1-20-14-24(17-28(32)34-20)30(2)11-5-13-33-25-16-23-15-21(8-9-26(23)29-18-25)19-31-12-10-22-6-3-4-7-27(22)31;1-11-7-13(3)18(22)25-10-19(5,23)17(21)14(4)16(20)12(2)9-15(8-11)24-6;1-4-3-6(8)10-5(2)7(4)9;2*1-2/h3-4,6-9,15-16,18,20,24,28,32H,5,10-14,17,19H2,1-2H3;11-15,17,21,23H,7-10H2,1-6H3;4-9H,3H2,1-2H3;1-2H3;2H,1H3/t;11-,12+,13?,14?,15?,17?,19+;4?,5?,6-,7-;;/m.01../s1
• InChIKey: KSCCXVPBLQITNA-FDUVZWPBSA-N
• XLogP: 7.08
• TPSA: 221.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1028.38
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[6-(2,3-dihydroindol-1-ylmethyl)quinolin-3-yl]oxypropyl-methylamino]-6-methyloxan-2-ol;(5S,9R,13R)-12,13-dihydroxy-7-methoxy-3,5,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione;(2R,5R)-4,6-dimethyloxane-2,5-diol;ethane;methanol?

The IUPAC name of 4-[3-[6-(2,3-dihydroindol-1-ylmethyl)quinolin-3-yl]oxypropyl-methylamino]-6-methyloxan-2-ol;(5S,9R,13R)-12,13-dihydroxy-7-methoxy-3,5,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione;(2R,5R)-4,6-dimethyloxane-2,5-diol;ethane;methanol (CID 176927285) is 4-[3-[6-(2,3-dihydroindol-1-ylmethyl)quinolin-3-yl]oxypropyl-methylamino]-6-methyloxan-2-ol;(5S,9R,13R)-12,13-dihydroxy-7-methoxy-3,5,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione;(2R,5R)-4,6-dimethyloxane-2,5-diol;ethane;methanol.

What is the SMILES notation for 4-[3-[6-(2,3-dihydroindol-1-ylmethyl)quinolin-3-yl]oxypropyl-methylamino]-6-methyloxan-2-ol;(5S,9R,13R)-12,13-dihydroxy-7-methoxy-3,5,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione;(2R,5R)-4,6-dimethyloxane-2,5-diol;ethane;methanol?

The canonical SMILES for 4-[3-[6-(2,3-dihydroindol-1-ylmethyl)quinolin-3-yl]oxypropyl-methylamino]-6-methyloxan-2-ol;(5S,9R,13R)-12,13-dihydroxy-7-methoxy-3,5,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione;(2R,5R)-4,6-dimethyloxane-2,5-diol;ethane;methanol is CC.CC1CC(N(C)CCCOc2cnc3ccc(CN4CCc5ccccc54)cc3c2)CC(O)O1.CC1C[C@H](O)OC(C)[C@@H]1O.CO.COC1C[C@@H](C)CC(C)C(=O)OC[C@@](C)(O)C(O)C(C)C(=O)[C@H](C)C1.

What is the InChIKey of 4-[3-[6-(2,3-dihydroindol-1-ylmethyl)quinolin-3-yl]oxypropyl-methylamino]-6-methyloxan-2-ol;(5S,9R,13R)-12,13-dihydroxy-7-methoxy-3,5,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione;(2R,5R)-4,6-dimethyloxane-2,5-diol;ethane;methanol?

The InChIKey is KSCCXVPBLQITNA-FDUVZWPBSA-N. The full InChI is InChI=1S/C28H35N3O3.C19H34O6.C7H14O3.C2H6.CH4O/c1-20-14-24(17-28(32)34-20)30(2)11-5-13-33-25-16-23-15-21(8-9-26(23)29-18-25)19-31-12-10-22-6-3-4-7-27(22)31;1-11-7-13(3)18(22)25-10-19(5,23)17(21)14(4)16(20)12(2)9-15(8-11)24-6;1-4-3-6(8)10-5(2)7(4)9;2*1-2/h3-4,6-9,15-16,18,20,24,28,32H,5,10-14,17,19H2,1-2H3;11-15,17,21,23H,7-10H2,1-6H3;4-9H,3H2,1-2H3;1-2H3;2H,1H3/t;11-,12+,13?,14?,15?,17?,19+;4?,5?,6-,7-;;/m.01../s1.

What are the key properties of 4-[3-[6-(2,3-dihydroindol-1-ylmethyl)quinolin-3-yl]oxypropyl-methylamino]-6-methyloxan-2-ol;(5S,9R,13R)-12,13-dihydroxy-7-methoxy-3,5,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione;(2R,5R)-4,6-dimethyloxane-2,5-diol;ethane;methanol?

4-[3-[6-(2,3-dihydroindol-1-ylmethyl)quinolin-3-yl]oxypropyl-methylamino]-6-methyloxan-2-ol;(5S,9R,13R)-12,13-dihydroxy-7-methoxy-3,5,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione;(2R,5R)-4,6-dimethyloxane-2,5-diol;ethane;methanol has a molecular weight of 1028.38 g/mol, XLogP of 7.08, 9 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[6-(2,3-dihydroindol-1-ylmethyl)quinolin-3-yl]oxypropyl-methylamino]-6-methyloxan-2-ol;(5S,9R,13R)-12,13-dihydroxy-7-methoxy-3,5,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione;(2R,5R)-4,6-dimethyloxane-2,5-diol;ethane;methanol is sourced from PubChem (CID 176927285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).