(1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-[2-[benzyl(methyl)amino]ethyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

C41H65N3O10 — CID 10580976

IUPAC(1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-[2-[benzyl(methyl)amino]ethyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
SMILESCC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCN(C)Cc3ccccc3)C(=O)O[C@]12C
InChIInChI=1S/C41H65N3O10/c1-13-31-41(8)35(44(39(49)54-41)20-19-43(11)23-29-17-15-14-16-18-29)26(4)32(45)24(2)22-40(7,50-12)36(27(5)33(46)28(6)37(48)52-31)53-38-34(47)30(42(9)10)21-25(3)51-38/h14-18,24-28,30-31,34-36,38,47H,13,19-23H2,1-12H3/t24-,25-,26+,27+,28-,30+,31-,34-,35-,36-,38+,40-,41-/m1/s1
InChIKeySQWWEBCQMXJYJC-IEOJAWRJSA-N
MW759.98 g/mol
LogP4.32
Rot. Bonds10

About (1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-[2-[benzyl(methyl)amino]ethyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

(1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-[2-[benzyl(methyl)amino]ethyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 10580976) has the molecular formula C41H65N3O10 and a molecular weight of 759.98 g/mol. Its IUPAC name is (1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-[2-[benzyl(methyl)amino]ethyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

Molecular Properties

Compound Name(1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-[2-[benzyl(methyl)amino]ethyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
PubChem CID10580976
Molecular FormulaC41H65N3O10
Molecular Weight759.98 g/mol
Exact Mass759.47
IUPAC Name(1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-[2-[benzyl(methyl)amino]ethyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
SMILESCC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCN(C)Cc3ccccc3)C(=O)O[C@]12C
InChIInChI=1S/C41H65N3O10/c1-13-31-41(8)35(44(39(49)54-41)20-19-43(11)23-29-17-15-14-16-18-29)26(4)32(45)24(2)22-40(7,50-12)36(27(5)33(46)28(6)37(48)52-31)53-38-34(47)30(42(9)10)21-25(3)51-38/h14-18,24-28,30-31,34-36,38,47H,13,19-23H2,1-12H3/t24-,25-,26+,27+,28-,30+,31-,34-,35-,36-,38+,40-,41-/m1/s1
InChIKeySQWWEBCQMXJYJC-IEOJAWRJSA-N
XLogP4.32
TPSA144.38 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.98
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-[2-[benzyl(methyl)amino]ethyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-[2-[benzyl(methyl)amino]ethyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
The IUPAC name of (1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-[2-[benzyl(methyl)amino]ethyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 10580976) is (1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-[2-[benzyl(methyl)amino]ethyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-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,9R,11R,13R,14R)-15-[2-[benzyl(methyl)amino]ethyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
The canonical SMILES for (1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-[2-[benzyl(methyl)amino]ethyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCN(C)Cc3ccccc3)C(=O)O[C@]12C.
What is the InChIKey of (1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-[2-[benzyl(methyl)amino]ethyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
The InChIKey is SQWWEBCQMXJYJC-IEOJAWRJSA-N. The full InChI is InChI=1S/C41H65N3O10/c1-13-31-41(8)35(44(39(49)54-41)20-19-43(11)23-29-17-15-14-16-18-29)26(4)32(45)24(2)22-40(7,50-12)36(27(5)33(46)28(6)37(48)52-31)53-38-34(47)30(42(9)10)21-25(3)51-38/h14-18,24-28,30-31,34-36,38,47H,13,19-23H2,1-12H3/t24-,25-,26+,27+,28-,30+,31-,34-,35-,36-,38+,40-,41-/m1/s1.
What are the key properties of (1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-[2-[benzyl(methyl)amino]ethyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
(1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-[2-[benzyl(methyl)amino]ethyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 759.98 g/mol, XLogP of 4.32, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-[2-[benzyl(methyl)amino]ethyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 10580976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).