N-[(1R,2S,3R,6S,8R,9R,10R,13E,16R,18R)-13-[[5-[4-(dibutoxyphosphorylamino)-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-dioxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide

C53H84FN6O13PS — CID 88948066

IUPACN-[(1R,2S,3R,6S,8R,9R,10R,13E,16R,18R)-13-[[5-[4-(dibutoxyphosphorylamino)-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-dioxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide
SMILESCCCCOP(=O)(Nc1csc(-c2ccc(CO/N=C3\CC[C@@H]4[C@@H](C)/C(=N/C(=O)CC)[C@H](C)C[C@@](C)(OC3)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@H](C)C(=O)[C@](C)(F)C(=O)O[C@H](CC)[C@@]4(C)O)nc2)n1)OCCCC
InChIInChI=1S/C53H84FN6O13PS/c1-14-18-24-69-74(66,70-25-19-15-2)59-42-31-75-48(56-42)36-20-21-37(55-28-36)30-68-58-38-22-23-39-34(7)44(57-43(61)17-4)32(5)27-51(9,67-29-38)47(73-49-45(62)40(60(12)13)26-33(6)71-49)35(8)46(63)52(10,54)50(64)72-41(16-3)53(39,11)65/h20-21,28,31-35,39-41,45,47,49,62,65H,14-19,22-27,29-30H2,1-13H3,(H,59,66)/b57-44+,58-38+/t32-,33-,34-,35+,39-,40+,41-,45-,47-,49+,51-,52+,53+/m1/s1
InChIKeyPJDDLFIWELGIPG-WDBZNCKUSA-N
MW1095.32 g/mol
LogP9.29
Rot. Bonds19

About N-[(1R,2S,3R,6S,8R,9R,10R,13E,16R,18R)-13-[[5-[4-(dibutoxyphosphorylamino)-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-dioxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide

N-[(1R,2S,3R,6S,8R,9R,10R,13E,16R,18R)-13-[[5-[4-(dibutoxyphosphorylamino)-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-dioxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide (PubChem CID 88948066) has the molecular formula C53H84FN6O13PS and a molecular weight of 1095.32 g/mol. Its IUPAC name is N-[(1R,2S,3R,6S,8R,9R,10R,13E,16R,18R)-13-[[5-[4-(dibutoxyphosphorylamino)-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-dioxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide.

Molecular Properties

Compound NameN-[(1R,2S,3R,6S,8R,9R,10R,13E,16R,18R)-13-[[5-[4-(dibutoxyphosphorylamino)-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-dioxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide
PubChem CID88948066
Molecular FormulaC53H84FN6O13PS
Molecular Weight1095.32 g/mol
Exact Mass1094.55
IUPAC NameN-[(1R,2S,3R,6S,8R,9R,10R,13E,16R,18R)-13-[[5-[4-(dibutoxyphosphorylamino)-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-dioxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide
SMILESCCCCOP(=O)(Nc1csc(-c2ccc(CO/N=C3\CC[C@@H]4[C@@H](C)/C(=N/C(=O)CC)[C@H](C)C[C@@](C)(OC3)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@H](C)C(=O)[C@](C)(F)C(=O)O[C@H](CC)[C@@]4(C)O)nc2)n1)OCCCC
InChIInChI=1S/C53H84FN6O13PS/c1-14-18-24-69-74(66,70-25-19-15-2)59-42-31-75-48(56-42)36-20-21-37(55-28-36)30-68-58-38-22-23-39-34(7)44(57-43(61)17-4)32(5)27-51(9,67-29-38)47(73-49-45(62)40(60(12)13)26-33(6)71-49)35(8)46(63)52(10,54)50(64)72-41(16-3)53(39,11)65/h20-21,28,31-35,39-41,45,47,49,62,65H,14-19,22-27,29-30H2,1-13H3,(H,59,66)/b57-44+,58-38+/t32-,33-,34-,35+,39-,40+,41-,45-,47-,49+,51-,52+,53+/m1/s1
InChIKeyPJDDLFIWELGIPG-WDBZNCKUSA-N
XLogP9.29
TPSA239.12 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001095.32
LogP ≤ 59.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze N-[(1R,2S,3R,6S,8R,9R,10R,13E,16R,18R)-13-[[5-[4-(dibutoxyphosphorylamino)-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-dioxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3R,6S,8R,9R,10R,13E,16R,18R)-13-[[5-[4-(dibutoxyphosphorylamino)-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-dioxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide?
The IUPAC name of N-[(1R,2S,3R,6S,8R,9R,10R,13E,16R,18R)-13-[[5-[4-(dibutoxyphosphorylamino)-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-dioxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide (CID 88948066) is N-[(1R,2S,3R,6S,8R,9R,10R,13E,16R,18R)-13-[[5-[4-(dibutoxyphosphorylamino)-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-dioxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide.
What is the SMILES notation for N-[(1R,2S,3R,6S,8R,9R,10R,13E,16R,18R)-13-[[5-[4-(dibutoxyphosphorylamino)-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-dioxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide?
The canonical SMILES for N-[(1R,2S,3R,6S,8R,9R,10R,13E,16R,18R)-13-[[5-[4-(dibutoxyphosphorylamino)-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-dioxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide is CCCCOP(=O)(Nc1csc(-c2ccc(CO/N=C3\CC[C@@H]4[C@@H](C)/C(=N/C(=O)CC)[C@H](C)C[C@@](C)(OC3)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@H](C)C(=O)[C@](C)(F)C(=O)O[C@H](CC)[C@@]4(C)O)nc2)n1)OCCCC.
What is the InChIKey of N-[(1R,2S,3R,6S,8R,9R,10R,13E,16R,18R)-13-[[5-[4-(dibutoxyphosphorylamino)-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-dioxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide?
The InChIKey is PJDDLFIWELGIPG-WDBZNCKUSA-N. The full InChI is InChI=1S/C53H84FN6O13PS/c1-14-18-24-69-74(66,70-25-19-15-2)59-42-31-75-48(56-42)36-20-21-37(55-28-36)30-68-58-38-22-23-39-34(7)44(57-43(61)17-4)32(5)27-51(9,67-29-38)47(73-49-45(62)40(60(12)13)26-33(6)71-49)35(8)46(63)52(10,54)50(64)72-41(16-3)53(39,11)65/h20-21,28,31-35,39-41,45,47,49,62,65H,14-19,22-27,29-30H2,1-13H3,(H,59,66)/b57-44+,58-38+/t32-,33-,34-,35+,39-,40+,41-,45-,47-,49+,51-,52+,53+/m1/s1.
What are the key properties of N-[(1R,2S,3R,6S,8R,9R,10R,13E,16R,18R)-13-[[5-[4-(dibutoxyphosphorylamino)-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-dioxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide?
N-[(1R,2S,3R,6S,8R,9R,10R,13E,16R,18R)-13-[[5-[4-(dibutoxyphosphorylamino)-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-dioxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide has a molecular weight of 1095.32 g/mol, XLogP of 9.29, 19 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3R,6S,8R,9R,10R,13E,16R,18R)-13-[[5-[4-(dibutoxyphosphorylamino)-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-dioxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide is sourced from PubChem (CID 88948066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).