ethyl 7-[3-[2-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-8-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethoxy]prop-1-enyl]-2,2-dimethyl-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate

C62H95N3O19 — CID 91544003

About ethyl 7-[3-[2-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-8-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethoxy]prop-1-enyl]-2,2-dimethyl-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate

ethyl 7-[3-[2-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-8-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethoxy]prop-1-enyl]-2,2-dimethyl-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate (PubChem CID 91544003) has the molecular formula C62H95N3O19 and a molecular weight of 1186.44 g/mol. Its IUPAC name is ethyl 7-[3-[2-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-8-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethoxy]prop-1-enyl]-2,2-dimethyl-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-[3-[2-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-8-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethoxy]prop-1-enyl]-2,2-dimethyl-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate
• PubChem CID: 91544003
• Molecular Formula: C62H95N3O19
• Molecular Weight: 1186.44 g/mol
• Exact Mass: 1185.66
• IUPAC Name: ethyl 7-[3-[2-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-8-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethoxy]prop-1-enyl]-2,2-dimethyl-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate
• SMILES: CCOC(=O)c1cn2c3c(cc(C=CCOCCO[C@H]4[C@H](C)O[C@@H](O[C@H]5[C@H](C)[C@@H](O[C@@H]6O[C@H](C)C[C@H](N(C)C)[C@H]6OC(C)=O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]6OC(=O)O[C@]6(C)[C@@H](CC)OC(=O)[C@@H]5C)C[C@@]4(C)OC)cc3c1=O)COC2(C)C
• InChI: InChI=1S/C62H95N3O19/c1-19-46-62(14)53(83-58(70)84-62)38(7)64(17)31-34(3)29-60(12,71)52(82-57-51(79-40(9)66)45(63(15)16)26-35(4)77-57)36(5)50(37(6)55(68)80-46)81-47-30-61(13,72-18)54(39(8)78-47)75-25-24-73-23-21-22-41-27-42-33-76-59(10,11)65-32-44(56(69)74-20-2)49(67)43(28-41)48(42)65/h21-22,27-28,32,34-39,45-47,50-54,57,71H,19-20,23-26,29-31,33H2,1-18H3/t34-,35-,36+,37-,38-,39+,45+,46-,47+,50+,51-,52-,53-,54+,57+,60-,61-,62-/m1/s1
• InChIKey: HXDILXMIRHSEDZ-FLDIOYJFSA-N
• XLogP: 7.12
• TPSA: 236.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1186.44
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[3-[2-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-8-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethoxy]prop-1-enyl]-2,2-dimethyl-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate?

The IUPAC name of ethyl 7-[3-[2-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-8-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethoxy]prop-1-enyl]-2,2-dimethyl-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate (CID 91544003) is ethyl 7-[3-[2-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-8-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethoxy]prop-1-enyl]-2,2-dimethyl-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate.

What is the SMILES notation for ethyl 7-[3-[2-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-8-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethoxy]prop-1-enyl]-2,2-dimethyl-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate?

The canonical SMILES for ethyl 7-[3-[2-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-8-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethoxy]prop-1-enyl]-2,2-dimethyl-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate is CCOC(=O)c1cn2c3c(cc(C=CCOCCO[C@H]4[C@H](C)O[C@@H](O[C@H]5[C@H](C)[C@@H](O[C@@H]6O[C@H](C)C[C@H](N(C)C)[C@H]6OC(C)=O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]6OC(=O)O[C@]6(C)[C@@H](CC)OC(=O)[C@@H]5C)C[C@@]4(C)OC)cc3c1=O)COC2(C)C.

What is the InChIKey of ethyl 7-[3-[2-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-8-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethoxy]prop-1-enyl]-2,2-dimethyl-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate?

The InChIKey is HXDILXMIRHSEDZ-FLDIOYJFSA-N. The full InChI is InChI=1S/C62H95N3O19/c1-19-46-62(14)53(83-58(70)84-62)38(7)64(17)31-34(3)29-60(12,71)52(82-57-51(79-40(9)66)45(63(15)16)26-35(4)77-57)36(5)50(37(6)55(68)80-46)81-47-30-61(13,72-18)54(39(8)78-47)75-25-24-73-23-21-22-41-27-42-33-76-59(10,11)65-32-44(56(69)74-20-2)49(67)43(28-41)48(42)65/h21-22,27-28,32,34-39,45-47,50-54,57,71H,19-20,23-26,29-31,33H2,1-18H3/t34-,35-,36+,37-,38-,39+,45+,46-,47+,50+,51-,52-,53-,54+,57+,60-,61-,62-/m1/s1.

What are the key properties of ethyl 7-[3-[2-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-8-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethoxy]prop-1-enyl]-2,2-dimethyl-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate?

ethyl 7-[3-[2-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-8-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethoxy]prop-1-enyl]-2,2-dimethyl-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate has a molecular weight of 1186.44 g/mol, XLogP of 7.12, 17 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-[3-[2-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-8-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethoxy]prop-1-enyl]-2,2-dimethyl-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate is sourced from PubChem (CID 91544003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).