(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

C44H64ClN5O10 — CID 59657293

IUPAC(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
SMILESC=C[C@]12OC(=O)N(CCCCn3cnc(-c4ccc(Cl)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/C44H64ClN5O10/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/h13,16-17,22-29,32-33,37-39,41,53H,2,12,14-15,18-21H2,1,3-11H3/t25-,26-,27+,28+,29-,32+,33-,37-,38-,39-,41?,43+,44-/m1/s1
InChIKeyPKGAUNHKBADDQD-FBRWKDAVSA-N
MW858.47 g/mol
LogP5.75
Rot. Bonds12

About (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

(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 (PubChem CID 59657293) has the molecular formula C44H64ClN5O10 and a molecular weight of 858.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59657293
Molecular FormulaC44H64ClN5O10
Molecular Weight858.47 g/mol
Exact Mass857.43
IUPAC Name(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
SMILESC=C[C@]12OC(=O)N(CCCCn3cnc(-c4ccc(Cl)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/C44H64ClN5O10/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/h13,16-17,22-29,32-33,37-39,41,53H,2,12,14-15,18-21H2,1,3-11H3/t25-,26-,27+,28+,29-,32+,33-,37-,38-,39-,41?,43+,44-/m1/s1
InChIKeyPKGAUNHKBADDQD-FBRWKDAVSA-N
XLogP5.75
TPSA171.85 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500858.47
LogP ≤ 55.75
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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C[C@]12OC(=O)N(CCCCn3cnc(-c4ccc(Cl)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,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?
The InChIKey is PKGAUNHKBADDQD-FBRWKDAVSA-N. The full InChI is InChI=1S/C44H64ClN5O10/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/h13,16-17,22-29,32-33,37-39,41,53H,2,12,14-15,18-21H2,1,3-11H3/t25-,26-,27+,28+,29-,32+,33-,37-,38-,39-,41?,43+,44-/m1/s1.
What are the key properties of (1S,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?
(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 has a molecular weight of 858.47 g/mol, XLogP of 5.75, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59657293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).