(1S,2S,5R,7R,8R,9S,11R,13S,14S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1-ethynyl-15-[4-[4-(6-fluoro-3-pyridinyl)imidazol-1-yl]butyl]-9-methoxy-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

C44H62FN5O10 — CID 23281365

IUPAC(1S,2S,5R,7R,8R,9S,11R,13S,14S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1-ethynyl-15-[4-[4-(6-fluoro-3-pyridinyl)imidazol-1-yl]butyl]-9-methoxy-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
SMILESC#C[C@]12OC(=O)N(CCCCn3cnc(-c4ccc(F)nc4)c3)[C@H]1[C@H](C)C(=O)[C@H](C)C[C@](C)(OC)[C@H](OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H]2CC
InChIInChI=1S/C44H62FN5O10/c1-12-33-44(13-2)38(50(42(55)60-44)19-15-14-18-49-23-31(47-24-49)30-16-17-34(45)46-22-30)27(5)35(51)25(3)21-43(8,56-11)39(28(6)36(52)29(7)40(54)58-33)59-41-37(53)32(48(9)10)20-26(4)57-41/h2,16-17,22-29,32-33,37-39,41,53H,12,14-15,18-21H2,1,3-11H3/t25-,26-,27-,28+,29-,32+,33+,37-,38+,39-,41?,43+,44-/m1/s1
InChIKeyILDNZGZPTIWUAT-YAJAKLDPSA-N
MW840.00 g/mol
LogP4.68
Rot. Bonds11

About (1S,2S,5R,7R,8R,9S,11R,13S,14S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1-ethynyl-15-[4-[4-(6-fluoro-3-pyridinyl)imidazol-1-yl]butyl]-9-methoxy-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

(1S,2S,5R,7R,8R,9S,11R,13S,14S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1-ethynyl-15-[4-[4-(6-fluoro-3-pyridinyl)imidazol-1-yl]butyl]-9-methoxy-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 23281365) has the molecular formula C44H62FN5O10 and a molecular weight of 840.00 g/mol. Its IUPAC name is (1S,2S,5R,7R,8R,9S,11R,13S,14S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1-ethynyl-15-[4-[4-(6-fluoro-3-pyridinyl)imidazol-1-yl]butyl]-9-methoxy-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

Molecular Properties

Compound Name(1S,2S,5R,7R,8R,9S,11R,13S,14S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1-ethynyl-15-[4-[4-(6-fluoro-3-pyridinyl)imidazol-1-yl]butyl]-9-methoxy-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
PubChem CID23281365
Molecular FormulaC44H62FN5O10
Molecular Weight840.00 g/mol
Exact Mass839.45
IUPAC Name(1S,2S,5R,7R,8R,9S,11R,13S,14S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1-ethynyl-15-[4-[4-(6-fluoro-3-pyridinyl)imidazol-1-yl]butyl]-9-methoxy-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
SMILESC#C[C@]12OC(=O)N(CCCCn3cnc(-c4ccc(F)nc4)c3)[C@H]1[C@H](C)C(=O)[C@H](C)C[C@](C)(OC)[C@H](OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H]2CC
InChIInChI=1S/C44H62FN5O10/c1-12-33-44(13-2)38(50(42(55)60-44)19-15-14-18-49-23-31(47-24-49)30-16-17-34(45)46-22-30)27(5)35(51)25(3)21-43(8,56-11)39(28(6)36(52)29(7)40(54)58-33)59-41-37(53)32(48(9)10)20-26(4)57-41/h2,16-17,22-29,32-33,37-39,41,53H,12,14-15,18-21H2,1,3-11H3/t25-,26-,27-,28+,29-,32+,33+,37-,38+,39-,41?,43+,44-/m1/s1
InChIKeyILDNZGZPTIWUAT-YAJAKLDPSA-N
XLogP4.68
TPSA171.85 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.00
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1S,2S,5R,7R,8R,9S,11R,13S,14S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1-ethynyl-15-[4-[4-(6-fluoro-3-pyridinyl)imidazol-1-yl]butyl]-9-methoxy-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2S,5R,7R,8R,9S,11R,13S,14S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1-ethynyl-9-methoxy-15-[4-[4-(6-methoxy-3-pyridinyl)imidazol-1-yl]butyl]-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 23230830
(1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-[4-[4-(6-chloro-3-pyridinyl)imidazol-1-yl]butyl]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1-ethynyl-5,7,9,11,13-pentamethyl-9-methylphosphanyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 142961915
(1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1,2-diethyl-9-methoxy-5,7,9,11,13-pentamethyl-15-[4-[4-(6-methyl-3-pyridinyl)imidazol-1-yl]butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 59657275
(1S,9R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 71296916
(1S,2S,5R,7R,8R,9S,11R,13S,14S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1-ethenyl-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-15-[4-[4-[6-(methylamino)-3-pyridinyl]imidazol-1-yl]butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 23231177
(1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-[4-[4-(6-chloro-3-pyridinyl)imidazol-1-yl]butyl]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1-ethenyl-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 59657293
(1S,2S,5R,7R,8R,9S,11R,13S,14S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1-ethenyl-15-[4-[4-(6-ethoxy-3-pyridinyl)imidazol-1-yl]butyl]-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 23231812
(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1-ethenyl-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-15-[4-(4-pyrimidin-5-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 11506063
(1S,2R,5R,7R,8R,9R,11R,13R,14S)-15-[4-[4-(2-aminopyrimidin-5-yl)imidazol-1-yl]butyl]-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 16737907
(1S,2R,5R,7R,8R,9R,11R,13S,14R)-8-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-15-[4-[4-(2-methoxyphenyl)imidazol-1-yl]butyl]-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 11274451
(1S,2R,5R,7R,8R,9R,11R,13R,14S)-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[3-(4-pyridin-3-ylimidazol-1-yl)propyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 16738114
(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-7-(hydroxymethyl)-9-methoxy-1,5,9,11,13-pentamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 170454719

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,7R,8R,9S,11R,13S,14S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1-ethynyl-15-[4-[4-(6-fluoro-3-pyridinyl)imidazol-1-yl]butyl]-9-methoxy-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
The IUPAC name of (1S,2S,5R,7R,8R,9S,11R,13S,14S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1-ethynyl-15-[4-[4-(6-fluoro-3-pyridinyl)imidazol-1-yl]butyl]-9-methoxy-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 23281365) is (1S,2S,5R,7R,8R,9S,11R,13S,14S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1-ethynyl-15-[4-[4-(6-fluoro-3-pyridinyl)imidazol-1-yl]butyl]-9-methoxy-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.
What is the SMILES notation for (1S,2S,5R,7R,8R,9S,11R,13S,14S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1-ethynyl-15-[4-[4-(6-fluoro-3-pyridinyl)imidazol-1-yl]butyl]-9-methoxy-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
The canonical SMILES for (1S,2S,5R,7R,8R,9S,11R,13S,14S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1-ethynyl-15-[4-[4-(6-fluoro-3-pyridinyl)imidazol-1-yl]butyl]-9-methoxy-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is C#C[C@]12OC(=O)N(CCCCn3cnc(-c4ccc(F)nc4)c3)[C@H]1[C@H](C)C(=O)[C@H](C)C[C@](C)(OC)[C@H](OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H]2CC.
What is the InChIKey of (1S,2S,5R,7R,8R,9S,11R,13S,14S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1-ethynyl-15-[4-[4-(6-fluoro-3-pyridinyl)imidazol-1-yl]butyl]-9-methoxy-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
The InChIKey is ILDNZGZPTIWUAT-YAJAKLDPSA-N. The full InChI is InChI=1S/C44H62FN5O10/c1-12-33-44(13-2)38(50(42(55)60-44)19-15-14-18-49-23-31(47-24-49)30-16-17-34(45)46-22-30)27(5)35(51)25(3)21-43(8,56-11)39(28(6)36(52)29(7)40(54)58-33)59-41-37(53)32(48(9)10)20-26(4)57-41/h2,16-17,22-29,32-33,37-39,41,53H,12,14-15,18-21H2,1,3-11H3/t25-,26-,27-,28+,29-,32+,33+,37-,38+,39-,41?,43+,44-/m1/s1.
What are the key properties of (1S,2S,5R,7R,8R,9S,11R,13S,14S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1-ethynyl-15-[4-[4-(6-fluoro-3-pyridinyl)imidazol-1-yl]butyl]-9-methoxy-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
(1S,2S,5R,7R,8R,9S,11R,13S,14S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1-ethynyl-15-[4-[4-(6-fluoro-3-pyridinyl)imidazol-1-yl]butyl]-9-methoxy-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 840.00 g/mol, XLogP of 4.68, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,7R,8R,9S,11R,13S,14S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1-ethynyl-15-[4-[4-(6-fluoro-3-pyridinyl)imidazol-1-yl]butyl]-9-methoxy-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 23281365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).