N-[(1R,2R,3R,6S,8R,9R,10R,16E,18R)-13-[[5-[4-[bis(phenylmethoxy)phosphorylamino]-1,3-thiazol-2-yl]-2-pyridinyl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadec-16-en-17-yl]propanamide

C58H78FN6O14PS — CID 123883030

About N-[(1R,2R,3R,6S,8R,9R,10R,16E,18R)-13-[[5-[4-[bis(phenylmethoxy)phosphorylamino]-1,3-thiazol-2-yl]-2-pyridinyl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadec-16-en-17-yl]propanamide

N-[(1R,2R,3R,6S,8R,9R,10R,16E,18R)-13-[[5-[4-[bis(phenylmethoxy)phosphorylamino]-1,3-thiazol-2-yl]-2-pyridinyl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadec-16-en-17-yl]propanamide (PubChem CID 123883030) has the molecular formula C58H78FN6O14PS and a molecular weight of 1165.33 g/mol. Its IUPAC name is N-[(1R,2R,3R,6S,8R,9R,10R,16E,18R)-13-[[5-[4-[bis(phenylmethoxy)phosphorylamino]-1,3-thiazol-2-yl]-2-pyridinyl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadec-16-en-17-yl]propanamide.

Molecular Properties

• Compound Name: N-[(1R,2R,3R,6S,8R,9R,10R,16E,18R)-13-[[5-[4-[bis(phenylmethoxy)phosphorylamino]-1,3-thiazol-2-yl]-2-pyridinyl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadec-16-en-17-yl]propanamide
• PubChem CID: 123883030
• Molecular Formula: C58H78FN6O14PS
• Molecular Weight: 1165.33 g/mol
• Exact Mass: 1164.50
• IUPAC Name: N-[(1R,2R,3R,6S,8R,9R,10R,16E,18R)-13-[[5-[4-[bis(phenylmethoxy)phosphorylamino]-1,3-thiazol-2-yl]-2-pyridinyl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadec-16-en-17-yl]propanamide
• SMILES: CCC(=O)N/C1=C(\C)[C@H]2OCC(=NOCc3ccc(-c4nc(NP(=O)(OCc5ccccc5)OCc5ccccc5)cs4)cn3)CO[C@](C)(C[C@H]1C)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H](C)C(=O)[C@](C)(F)C(=O)O[C@H](CC)[C@@]2(C)O
• InChI: InChI=1S/C58H78FN6O14PS/c1-12-45-58(9,70)52-37(5)48(62-47(66)13-2)35(3)27-56(7,51(38(6)50(68)57(8,59)55(69)78-45)79-54-49(67)44(65(10)11)26-36(4)77-54)73-32-43(31-72-52)63-74-33-42-25-24-41(28-60-42)53-61-46(34-81-53)64-80(71,75-29-39-20-16-14-17-21-39)76-30-40-22-18-15-19-23-40/h14-25,28,34-36,38,44-45,49,51-52,54,67,70H,12-13,26-27,29-33H2,1-11H3,(H,62,66)(H,64,71)/b48-37+,63-43?/t35-,36-,38+,44+,45-,49-,51-,52-,54+,56-,57+,58-/m1/s1
• InChIKey: LWJPUFMDZUEBJY-YXQBQAJTSA-N
• XLogP: 8.86
• TPSA: 248.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1165.33
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3R,6S,8R,9R,10R,16E,18R)-13-[[5-[4-[bis(phenylmethoxy)phosphorylamino]-1,3-thiazol-2-yl]-2-pyridinyl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadec-16-en-17-yl]propanamide?

The IUPAC name of N-[(1R,2R,3R,6S,8R,9R,10R,16E,18R)-13-[[5-[4-[bis(phenylmethoxy)phosphorylamino]-1,3-thiazol-2-yl]-2-pyridinyl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadec-16-en-17-yl]propanamide (CID 123883030) is N-[(1R,2R,3R,6S,8R,9R,10R,16E,18R)-13-[[5-[4-[bis(phenylmethoxy)phosphorylamino]-1,3-thiazol-2-yl]-2-pyridinyl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadec-16-en-17-yl]propanamide.

What is the SMILES notation for N-[(1R,2R,3R,6S,8R,9R,10R,16E,18R)-13-[[5-[4-[bis(phenylmethoxy)phosphorylamino]-1,3-thiazol-2-yl]-2-pyridinyl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadec-16-en-17-yl]propanamide?

The canonical SMILES for N-[(1R,2R,3R,6S,8R,9R,10R,16E,18R)-13-[[5-[4-[bis(phenylmethoxy)phosphorylamino]-1,3-thiazol-2-yl]-2-pyridinyl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadec-16-en-17-yl]propanamide is CCC(=O)N/C1=C(\C)[C@H]2OCC(=NOCc3ccc(-c4nc(NP(=O)(OCc5ccccc5)OCc5ccccc5)cs4)cn3)CO[C@](C)(C[C@H]1C)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H](C)C(=O)[C@](C)(F)C(=O)O[C@H](CC)[C@@]2(C)O.

What is the InChIKey of N-[(1R,2R,3R,6S,8R,9R,10R,16E,18R)-13-[[5-[4-[bis(phenylmethoxy)phosphorylamino]-1,3-thiazol-2-yl]-2-pyridinyl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadec-16-en-17-yl]propanamide?

The InChIKey is LWJPUFMDZUEBJY-YXQBQAJTSA-N. The full InChI is InChI=1S/C58H78FN6O14PS/c1-12-45-58(9,70)52-37(5)48(62-47(66)13-2)35(3)27-56(7,51(38(6)50(68)57(8,59)55(69)78-45)79-54-49(67)44(65(10)11)26-36(4)77-54)73-32-43(31-72-52)63-74-33-42-25-24-41(28-60-42)53-61-46(34-81-53)64-80(71,75-29-39-20-16-14-17-21-39)76-30-40-22-18-15-19-23-40/h14-25,28,34-36,38,44-45,49,51-52,54,67,70H,12-13,26-27,29-33H2,1-11H3,(H,62,66)(H,64,71)/b48-37+,63-43?/t35-,36-,38+,44+,45-,49-,51-,52-,54+,56-,57+,58-/m1/s1.

What are the key properties of N-[(1R,2R,3R,6S,8R,9R,10R,16E,18R)-13-[[5-[4-[bis(phenylmethoxy)phosphorylamino]-1,3-thiazol-2-yl]-2-pyridinyl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadec-16-en-17-yl]propanamide?

N-[(1R,2R,3R,6S,8R,9R,10R,16E,18R)-13-[[5-[4-[bis(phenylmethoxy)phosphorylamino]-1,3-thiazol-2-yl]-2-pyridinyl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadec-16-en-17-yl]propanamide has a molecular weight of 1165.33 g/mol, XLogP of 8.86, 18 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2R,3R,6S,8R,9R,10R,16E,18R)-13-[[5-[4-[bis(phenylmethoxy)phosphorylamino]-1,3-thiazol-2-yl]-2-pyridinyl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadec-16-en-17-yl]propanamide is sourced from PubChem (CID 123883030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).