(1S,3R,6R,7S,8S,9R,10S,12R,14R,15R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-2,6,8,10,12,14-hexamethyl-16-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-4,18-dioxa-16-azatricyclo[13.3.0.01,3]octadecane-5,13,17-trione

C51H79N5O13 — CID 88583586

About (1S,3R,6R,7S,8S,9R,10S,12R,14R,15R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-2,6,8,10,12,14-hexamethyl-16-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-4,18-dioxa-16-azatricyclo[13.3.0.01,3]octadecane-5,13,17-trione

(1S,3R,6R,7S,8S,9R,10S,12R,14R,15R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-2,6,8,10,12,14-hexamethyl-16-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-4,18-dioxa-16-azatricyclo[13.3.0.01,3]octadecane-5,13,17-trione (PubChem CID 88583586) has the molecular formula C51H79N5O13 and a molecular weight of 970.21 g/mol. Its IUPAC name is (1S,3R,6R,7S,8S,9R,10S,12R,14R,15R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-2,6,8,10,12,14-hexamethyl-16-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-4,18-dioxa-16-azatricyclo[13.3.0.01,3]octadecane-5,13,17-trione.

Molecular Properties

• Compound Name: (1S,3R,6R,7S,8S,9R,10S,12R,14R,15R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-2,6,8,10,12,14-hexamethyl-16-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-4,18-dioxa-16-azatricyclo[13.3.0.01,3]octadecane-5,13,17-trione
• PubChem CID: 88583586
• Molecular Formula: C51H79N5O13
• Molecular Weight: 970.21 g/mol
• Exact Mass: 969.57
• IUPAC Name: (1S,3R,6R,7S,8S,9R,10S,12R,14R,15R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-2,6,8,10,12,14-hexamethyl-16-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-4,18-dioxa-16-azatricyclo[13.3.0.01,3]octadecane-5,13,17-trione
• SMILES: CO[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@@H]3C(C)[C@@]34OC(=O)N(CCCCn3cnc(-c5cccnc5)c3)[C@@H]4[C@@H](C)C(=O)[C@H](C)C[C@]2(C)OC)O[C@H](C)C[C@@H]1N(C)C
• InChI: InChI=1S/C51H79N5O13/c1-28-23-50(9,63-14)44(68-47-41(61-12)37(54(10)11)22-29(2)64-47)31(4)40(66-38-24-49(8,62-13)43(58)34(7)65-38)32(5)46(59)67-45-33(6)51(45)42(30(3)39(28)57)56(48(60)69-51)21-16-15-20-55-26-36(53-27-55)35-18-17-19-52-25-35/h17-19,25-34,37-38,40-45,47,58H,15-16,20-24H2,1-14H3/t28-,29-,30+,31+,32-,33?,34+,37+,38+,40+,41-,42-,43+,44-,45-,47+,49-,50+,51+/m1/s1
• InChIKey: IKQIDPNVTAFJSC-HVPRFSMMSA-N
• XLogP: 5.52
• TPSA: 191.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	970.21
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
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,3R,6R,7S,8S,9R,10S,12R,14R,15R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-2,6,8,10,12,14-hexamethyl-16-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-4,18-dioxa-16-azatricyclo[13.3.0.01,3]octadecane-5,13,17-trione?

The IUPAC name of (1S,3R,6R,7S,8S,9R,10S,12R,14R,15R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-2,6,8,10,12,14-hexamethyl-16-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-4,18-dioxa-16-azatricyclo[13.3.0.01,3]octadecane-5,13,17-trione (CID 88583586) is (1S,3R,6R,7S,8S,9R,10S,12R,14R,15R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-2,6,8,10,12,14-hexamethyl-16-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-4,18-dioxa-16-azatricyclo[13.3.0.01,3]octadecane-5,13,17-trione.

What is the SMILES notation for (1S,3R,6R,7S,8S,9R,10S,12R,14R,15R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-2,6,8,10,12,14-hexamethyl-16-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-4,18-dioxa-16-azatricyclo[13.3.0.01,3]octadecane-5,13,17-trione?

The canonical SMILES for (1S,3R,6R,7S,8S,9R,10S,12R,14R,15R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-2,6,8,10,12,14-hexamethyl-16-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-4,18-dioxa-16-azatricyclo[13.3.0.01,3]octadecane-5,13,17-trione is CO[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@@H]3C(C)[C@@]34OC(=O)N(CCCCn3cnc(-c5cccnc5)c3)[C@@H]4[C@@H](C)C(=O)[C@H](C)C[C@]2(C)OC)O[C@H](C)C[C@@H]1N(C)C.

What is the InChIKey of (1S,3R,6R,7S,8S,9R,10S,12R,14R,15R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-2,6,8,10,12,14-hexamethyl-16-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-4,18-dioxa-16-azatricyclo[13.3.0.01,3]octadecane-5,13,17-trione?

The InChIKey is IKQIDPNVTAFJSC-HVPRFSMMSA-N. The full InChI is InChI=1S/C51H79N5O13/c1-28-23-50(9,63-14)44(68-47-41(61-12)37(54(10)11)22-29(2)64-47)31(4)40(66-38-24-49(8,62-13)43(58)34(7)65-38)32(5)46(59)67-45-33(6)51(45)42(30(3)39(28)57)56(48(60)69-51)21-16-15-20-55-26-36(53-27-55)35-18-17-19-52-25-35/h17-19,25-34,37-38,40-45,47,58H,15-16,20-24H2,1-14H3/t28-,29-,30+,31+,32-,33?,34+,37+,38+,40+,41-,42-,43+,44-,45-,47+,49-,50+,51+/m1/s1.

What are the key properties of (1S,3R,6R,7S,8S,9R,10S,12R,14R,15R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-2,6,8,10,12,14-hexamethyl-16-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-4,18-dioxa-16-azatricyclo[13.3.0.01,3]octadecane-5,13,17-trione?

(1S,3R,6R,7S,8S,9R,10S,12R,14R,15R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-2,6,8,10,12,14-hexamethyl-16-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-4,18-dioxa-16-azatricyclo[13.3.0.01,3]octadecane-5,13,17-trione has a molecular weight of 970.21 g/mol, XLogP of 5.52, 14 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,6R,7S,8S,9R,10S,12R,14R,15R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-2,6,8,10,12,14-hexamethyl-16-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-4,18-dioxa-16-azatricyclo[13.3.0.01,3]octadecane-5,13,17-trione is sourced from PubChem (CID 88583586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).