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

C39H61N3O10 — CID 10919675

IUPAC(1S,2R,5R,7R,8R,9R,11R,13R,14R)-9-[2-(benzylamino)ethoxy]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-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)(OCCNCc2ccccc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C
InChIInChI=1S/C39H61N3O10/c1-11-29-39(8)33(41-37(47)52-39)24(4)30(43)22(2)20-38(7,48-18-17-40-21-27-15-13-12-14-16-27)34(25(5)31(44)26(6)35(46)50-29)51-36-32(45)28(42(9)10)19-23(3)49-36/h12-16,22-26,28-29,32-34,36,40,45H,11,17-21H2,1-10H3,(H,41,47)/t22-,23-,24+,25+,26-,28+,29-,32-,33-,34-,36+,38-,39-/m1/s1
InChIKeyZCEBXDXWZKEMOU-KLBRBTSNSA-N
MW731.93 g/mol
LogP3.64
Rot. Bonds10

About (1S,2R,5R,7R,8R,9R,11R,13R,14R)-9-[2-(benzylamino)ethoxy]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-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)-9-[2-(benzylamino)ethoxy]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 10919675) has the molecular formula C39H61N3O10 and a molecular weight of 731.93 g/mol. Its IUPAC name is (1S,2R,5R,7R,8R,9R,11R,13R,14R)-9-[2-(benzylamino)ethoxy]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-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)-9-[2-(benzylamino)ethoxy]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
PubChem CID10919675
Molecular FormulaC39H61N3O10
Molecular Weight731.93 g/mol
Exact Mass731.44
IUPAC Name(1S,2R,5R,7R,8R,9R,11R,13R,14R)-9-[2-(benzylamino)ethoxy]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-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)(OCCNCc2ccccc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C
InChIInChI=1S/C39H61N3O10/c1-11-29-39(8)33(41-37(47)52-39)24(4)30(43)22(2)20-38(7,48-18-17-40-21-27-15-13-12-14-16-27)34(25(5)31(44)26(6)35(46)50-29)51-36-32(45)28(42(9)10)19-23(3)49-36/h12-16,22-26,28-29,32-34,36,40,45H,11,17-21H2,1-10H3,(H,41,47)/t22-,23-,24+,25+,26-,28+,29-,32-,33-,34-,36+,38-,39-/m1/s1
InChIKeyZCEBXDXWZKEMOU-KLBRBTSNSA-N
XLogP3.64
TPSA161.96 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.93
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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)-9-[2-(benzylamino)ethoxy]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-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)-9-[2-(benzylamino)ethoxy]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-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)-9-[2-(benzylamino)ethoxy]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 10919675) is (1S,2R,5R,7R,8R,9R,11R,13R,14R)-9-[2-(benzylamino)ethoxy]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-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)-9-[2-(benzylamino)ethoxy]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-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)-9-[2-(benzylamino)ethoxy]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-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)(OCCNCc2ccccc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C.
What is the InChIKey of (1S,2R,5R,7R,8R,9R,11R,13R,14R)-9-[2-(benzylamino)ethoxy]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
The InChIKey is ZCEBXDXWZKEMOU-KLBRBTSNSA-N. The full InChI is InChI=1S/C39H61N3O10/c1-11-29-39(8)33(41-37(47)52-39)24(4)30(43)22(2)20-38(7,48-18-17-40-21-27-15-13-12-14-16-27)34(25(5)31(44)26(6)35(46)50-29)51-36-32(45)28(42(9)10)19-23(3)49-36/h12-16,22-26,28-29,32-34,36,40,45H,11,17-21H2,1-10H3,(H,41,47)/t22-,23-,24+,25+,26-,28+,29-,32-,33-,34-,36+,38-,39-/m1/s1.
What are the key properties of (1S,2R,5R,7R,8R,9R,11R,13R,14R)-9-[2-(benzylamino)ethoxy]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-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)-9-[2-(benzylamino)ethoxy]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-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 731.93 g/mol, XLogP of 3.64, 10 rotatable bonds, 3 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)-9-[2-(benzylamino)ethoxy]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-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 10919675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).