(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]methoxy]-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

C60H91N3O14 — CID 176927269

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]methoxy]-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]methoxy]-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 176927269) has the molecular formula C60H91N3O14 and a molecular weight of 1078.39 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]methoxy]-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]methoxy]-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: 176927269
• Molecular Formula: C60H91N3O14
• Molecular Weight: 1078.39 g/mol
• Exact Mass: 1077.65
• 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]methoxy]-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](OC[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/C60H91N3O14/c1-15-49-60(11,69)54(66)36(4)51(64)34(2)30-59(10,71-14)56(37(5)53(38(6)57(68)76-49)77-50-31-58(9,70-13)55(67)40(8)75-50)73-33-48-52(65)47(27-35(3)74-48)62(12)24-18-26-72-44-29-43-28-42(21-22-45(43)61-32-44)39(7)63-25-23-41-19-16-17-20-46(41)63/h16-17,19-22,28-29,32,34-40,47-50,52-56,65-67,69H,15,18,23-27,30-31,33H2,1-14H3/t34-,35-,36+,37+,38-,39-,40+,47+,48+,49-,50?,52?,53+,54-,55+,56-,58-,59-,60-/m1/s1
• InChIKey: YPDKXJXDSADZFL-RJWVZQJKSA-N
• XLogP: 6.99
• TPSA: 208.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1078.39
LogP ≤ 5	6.99
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]methoxy]-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]methoxy]-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 176927269) 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]methoxy]-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]methoxy]-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]methoxy]-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](OC[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]methoxy]-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 YPDKXJXDSADZFL-RJWVZQJKSA-N. The full InChI is InChI=1S/C60H91N3O14/c1-15-49-60(11,69)54(66)36(4)51(64)34(2)30-59(10,71-14)56(37(5)53(38(6)57(68)76-49)77-50-31-58(9,70-13)55(67)40(8)75-50)73-33-48-52(65)47(27-35(3)74-48)62(12)24-18-26-72-44-29-43-28-42(21-22-45(43)61-32-44)39(7)63-25-23-41-19-16-17-20-46(41)63/h16-17,19-22,28-29,32,34-40,47-50,52-56,65-67,69H,15,18,23-27,30-31,33H2,1-14H3/t34-,35-,36+,37+,38-,39-,40+,47+,48+,49-,50?,52?,53+,54-,55+,56-,58-,59-,60-/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]methoxy]-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]methoxy]-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 1078.39 g/mol, XLogP of 6.99, 16 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]methoxy]-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 176927269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).