(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-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(5-phenylpentyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

C42H66N2O10 — CID 6320713

IUPAC(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-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(5-phenylpentyl)-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(CCCCCc3ccccc3)C(=O)O[C@]12C
InChIInChI=1S/C42H66N2O10/c1-12-32-42(8)36(44(40(49)54-42)22-18-14-17-21-30-19-15-13-16-20-30)27(4)33(45)25(2)24-41(7,50-11)37(28(5)34(46)29(6)38(48)52-32)53-39-35(47)31(43(9)10)23-26(3)51-39/h13,15-16,19-20,25-29,31-32,35-37,39,47H,12,14,17-18,21-24H2,1-11H3/t25-,26-,27+,28+,29-,31+,32-,35-,36-,37-,39+,41-,42-/m1/s1
InChIKeyJCJRXFVKQATIDI-COPNAKDMSA-N
MW758.99 g/mol
LogP5.60
Rot. Bonds11

About (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-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(5-phenylpentyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

(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-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(5-phenylpentyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 6320713) has the molecular formula C42H66N2O10 and a molecular weight of 758.99 g/mol. Its IUPAC name is (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-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(5-phenylpentyl)-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)-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-15-(5-phenylpentyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
PubChem CID6320713
Molecular FormulaC42H66N2O10
Molecular Weight758.99 g/mol
Exact Mass758.47
IUPAC Name(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-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(5-phenylpentyl)-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(CCCCCc3ccccc3)C(=O)O[C@]12C
InChIInChI=1S/C42H66N2O10/c1-12-32-42(8)36(44(40(49)54-42)22-18-14-17-21-30-19-15-13-16-20-30)27(4)33(45)25(2)24-41(7,50-11)37(28(5)34(46)29(6)38(48)52-32)53-39-35(47)31(43(9)10)23-26(3)51-39/h13,15-16,19-20,25-29,31-32,35-37,39,47H,12,14,17-18,21-24H2,1-11H3/t25-,26-,27+,28+,29-,31+,32-,35-,36-,37-,39+,41-,42-/m1/s1
InChIKeyJCJRXFVKQATIDI-COPNAKDMSA-N
XLogP5.60
TPSA141.14 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500758.99
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (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-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(5-phenylpentyl)-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,9R,11R,13R,14R)-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-15-(5-phenylpentyl)-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)-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-15-(5-phenylpentyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 6320713) is (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-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(5-phenylpentyl)-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)-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-15-(5-phenylpentyl)-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)-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-15-(5-phenylpentyl)-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(CCCCCc3ccccc3)C(=O)O[C@]12C.
What is the InChIKey of (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-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(5-phenylpentyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
The InChIKey is JCJRXFVKQATIDI-COPNAKDMSA-N. The full InChI is InChI=1S/C42H66N2O10/c1-12-32-42(8)36(44(40(49)54-42)22-18-14-17-21-30-19-15-13-16-20-30)27(4)33(45)25(2)24-41(7,50-11)37(28(5)34(46)29(6)38(48)52-32)53-39-35(47)31(43(9)10)23-26(3)51-39/h13,15-16,19-20,25-29,31-32,35-37,39,47H,12,14,17-18,21-24H2,1-11H3/t25-,26-,27+,28+,29-,31+,32-,35-,36-,37-,39+,41-,42-/m1/s1.
What are the key properties of (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-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(5-phenylpentyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
(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-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(5-phenylpentyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 758.99 g/mol, XLogP of 5.60, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(5-phenylpentyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 6320713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).