[(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-15-[4-[4-(3-iminophosphanylphenyl)triazol-1-yl]butyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate — IUPAC name, SMILES, InChIKey & properties

Name: [(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-15-[4-[4-(3-iminophosphanylphenyl)triazol-1-yl]butyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-15-[4-[4-(3-iminophosphanylphenyl)triazol-1-yl]butyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate

[(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-15-[4-[4-(3-iminophosphanylphenyl)triazol-1-yl]butyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate (PubChem CID 147559377) has the molecular formula C59H87N6O13P and a molecular weight of 1119.35 g/mol. Its IUPAC name is [(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-15-[4-[4-(3-iminophosphanylphenyl)triazol-1-yl]butyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate.

Molecular Properties

Compound Name	[(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-15-[4-[4-(3-iminophosphanylphenyl)triazol-1-yl]butyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate
PubChem CID	147559377
Molecular Formula	C59H87N6O13P
Molecular Weight	1119.35 g/mol
Exact Mass	1118.61
IUPAC Name	[(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-15-[4-[4-(3-iminophosphanylphenyl)triazol-1-yl]butyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate
SMILES	[H]/N=P/c1cccc(-c2cn(CCCCN3C(=O)O[C@@]4(C)[C@@H]3[C@@H](C)C(=O)[C@H](C)C[C@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3C)[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](OC(=O)c5ccccc5)[C@H](C)O3)[C@@H](C)C(=O)O[C@@H]4CC)nn2)c1
InChI	InChI=1S/C59H87N6O13P/c1-16-46-59(11)50(65(56(69)78-59)28-21-20-27-64-33-44(61-62-64)42-25-22-26-43(30-42)79-60)37(5)48(66)34(2)31-57(9,70-14)51(77-55-36(4)45(63(12)13)29-35(3)72-55)38(6)49(39(7)53(67)74-46)75-47-32-58(10,71-15)52(40(8)73-47)76-54(68)41-23-18-17-19-24-41/h17-19,22-26,30,33-40,45-47,49-52,55,60H,16,20-21,27-29,31-32H2,1-15H3/t34-,35-,36-,37+,38+,39-,40+,45+,46-,47+,49+,50+,51-,52+,55+,57+,58-,59-/m1/s1
InChIKey	FSIBSRIARUHDDK-XVCXFQAXSA-N
XLogP	9.12
TPSA	212.39 Å²
H-Bond Donors	1
H-Bond Acceptors	18
Rotatable Bonds	17
Heavy Atoms	79
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1119.35
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Analyze [(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-15-[4-[4-(3-iminophosphanylphenyl)triazol-1-yl]butyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-15-[4-[4-(3-iminophosphanylphenyl)triazol-1-yl]butyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate?

The IUPAC name of [(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-15-[4-[4-(3-iminophosphanylphenyl)triazol-1-yl]butyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate (CID 147559377) is [(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-15-[4-[4-(3-iminophosphanylphenyl)triazol-1-yl]butyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate.

What is the SMILES notation for [(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-15-[4-[4-(3-iminophosphanylphenyl)triazol-1-yl]butyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate?

The canonical SMILES for [(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-15-[4-[4-(3-iminophosphanylphenyl)triazol-1-yl]butyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate is [H]/N=P/c1cccc(-c2cn(CCCCN3C(=O)O[C@@]4(C)[C@@H]3[C@@H](C)C(=O)[C@H](C)C[C@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3C)[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](OC(=O)c5ccccc5)[C@H](C)O3)[C@@H](C)C(=O)O[C@@H]4CC)nn2)c1.

What is the InChIKey of [(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-15-[4-[4-(3-iminophosphanylphenyl)triazol-1-yl]butyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate?

The InChIKey is FSIBSRIARUHDDK-XVCXFQAXSA-N. The full InChI is InChI=1S/C59H87N6O13P/c1-16-46-59(11)50(65(56(69)78-59)28-21-20-27-64-33-44(61-62-64)42-25-22-26-43(30-42)79-60)37(5)48(66)34(2)31-57(9,70-14)51(77-55-36(4)45(63(12)13)29-35(3)72-55)38(6)49(39(7)53(67)74-46)75-47-32-58(10,71-15)52(40(8)73-47)76-54(68)41-23-18-17-19-24-41/h17-19,22-26,30,33-40,45-47,49-52,55,60H,16,20-21,27-29,31-32H2,1-15H3/t34-,35-,36-,37+,38+,39-,40+,45+,46-,47+,49+,50+,51-,52+,55+,57+,58-,59-/m1/s1.

What are the key properties of [(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-15-[4-[4-(3-iminophosphanylphenyl)triazol-1-yl]butyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate?

Where does this data come from?

All data for [(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-15-[4-[4-(3-iminophosphanylphenyl)triazol-1-yl]butyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate is sourced from PubChem (CID 147559377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).