(1S,2S,5R,6S,7S,8S,9S,11R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,14-hexamethyl-16-[3-(4-phenylimidazol-1-yl)propylamino]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,12,17-trione

C51H82N6O13 — CID 135803989

About (1S,2S,5R,6S,7S,8S,9S,11R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,14-hexamethyl-16-[3-(4-phenylimidazol-1-yl)propylamino]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,12,17-trione

(1S,2S,5R,6S,7S,8S,9S,11R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,14-hexamethyl-16-[3-(4-phenylimidazol-1-yl)propylamino]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,12,17-trione (PubChem CID 135803989) has the molecular formula C51H82N6O13 and a molecular weight of 987.25 g/mol. Its IUPAC name is (1S,2S,5R,6S,7S,8S,9S,11R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,14-hexamethyl-16-[3-(4-phenylimidazol-1-yl)propylamino]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,12,17-trione.

Molecular Properties

• Compound Name: (1S,2S,5R,6S,7S,8S,9S,11R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,14-hexamethyl-16-[3-(4-phenylimidazol-1-yl)propylamino]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,12,17-trione
• PubChem CID: 135803989
• Molecular Formula: C51H82N6O13
• Molecular Weight: 987.25 g/mol
• Exact Mass: 986.59
• IUPAC Name: (1S,2S,5R,6S,7S,8S,9S,11R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,14-hexamethyl-16-[3-(4-phenylimidazol-1-yl)propylamino]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,12,17-trione
• SMILES: CC[C@@H]1OC(=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](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)NC(C)[C@H]2N(NCCCn3cnc(-c4ccccc4)c3)C(=O)O[C@]12C
• InChI: InChI=1S/C51H82N6O13/c1-15-38-51(10)42(57(48(62)70-51)53-22-19-23-56-27-36(52-28-56)35-20-17-16-18-21-35)33(6)54-45(60)29(2)25-50(9,64-14)44(69-47-40(58)37(55(11)12)24-30(3)65-47)31(4)41(32(5)46(61)67-38)68-39-26-49(8,63-13)43(59)34(7)66-39/h16-18,20-21,27-34,37-44,47,53,58-59H,15,19,22-26H2,1-14H3,(H,54,60)/t29-,30-,31+,32-,33?,34+,37+,38+,39+,40-,41+,42-,43+,44+,47+,49-,50+,51-/m1/s1
• InChIKey: XLDXIJXTRIVGNE-FPODSQHUSA-N
• XLogP: 4.67
• TPSA: 213.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	987.25
LogP ≤ 5	4.67
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 (1S,2S,5R,6S,7S,8S,9S,11R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,14-hexamethyl-16-[3-(4-phenylimidazol-1-yl)propylamino]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,12,17-trione?

The IUPAC name of (1S,2S,5R,6S,7S,8S,9S,11R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,14-hexamethyl-16-[3-(4-phenylimidazol-1-yl)propylamino]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,12,17-trione (CID 135803989) is (1S,2S,5R,6S,7S,8S,9S,11R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,14-hexamethyl-16-[3-(4-phenylimidazol-1-yl)propylamino]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,12,17-trione.

What is the SMILES notation for (1S,2S,5R,6S,7S,8S,9S,11R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,14-hexamethyl-16-[3-(4-phenylimidazol-1-yl)propylamino]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,12,17-trione?

The canonical SMILES for (1S,2S,5R,6S,7S,8S,9S,11R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,14-hexamethyl-16-[3-(4-phenylimidazol-1-yl)propylamino]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,12,17-trione is CC[C@@H]1OC(=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](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)NC(C)[C@H]2N(NCCCn3cnc(-c4ccccc4)c3)C(=O)O[C@]12C.

What is the InChIKey of (1S,2S,5R,6S,7S,8S,9S,11R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,14-hexamethyl-16-[3-(4-phenylimidazol-1-yl)propylamino]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,12,17-trione?

The InChIKey is XLDXIJXTRIVGNE-FPODSQHUSA-N. The full InChI is InChI=1S/C51H82N6O13/c1-15-38-51(10)42(57(48(62)70-51)53-22-19-23-56-27-36(52-28-56)35-20-17-16-18-21-35)33(6)54-45(60)29(2)25-50(9,64-14)44(69-47-40(58)37(55(11)12)24-30(3)65-47)31(4)41(32(5)46(61)67-38)68-39-26-49(8,63-13)43(59)34(7)66-39/h16-18,20-21,27-34,37-44,47,53,58-59H,15,19,22-26H2,1-14H3,(H,54,60)/t29-,30-,31+,32-,33?,34+,37+,38+,39+,40-,41+,42-,43+,44+,47+,49-,50+,51-/m1/s1.

What are the key properties of (1S,2S,5R,6S,7S,8S,9S,11R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,14-hexamethyl-16-[3-(4-phenylimidazol-1-yl)propylamino]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,12,17-trione?

(1S,2S,5R,6S,7S,8S,9S,11R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,14-hexamethyl-16-[3-(4-phenylimidazol-1-yl)propylamino]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,12,17-trione has a molecular weight of 987.25 g/mol, XLogP of 4.67, 14 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5R,6S,7S,8S,9S,11R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,14-hexamethyl-16-[3-(4-phenylimidazol-1-yl)propylamino]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,12,17-trione is sourced from PubChem (CID 135803989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).