(2R,3S,4R,5S,8R,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-[[2-(5-methyl-2-pyridinyl)ethylamino]methyl]oxan-2-yl]oxy-3,5,8,10,10,12,14-heptamethyl-7-propyl-1-oxa-7-azacyclopentadecan-15-one

C50H90N4O11 — CID 85471201

IUPAC(2R,3S,4R,5S,8R,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-[[2-(5-methyl-2-pyridinyl)ethylamino]methyl]oxan-2-yl]oxy-3,5,8,10,10,12,14-heptamethyl-7-propyl-1-oxa-7-azacyclopentadecan-15-one
SMILESCCCN1C[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@@](O)(CNCCc3ccc(C)cn3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)C(C)(C)C[C@H]1C
InChIInChI=1S/C50H90N4O11/c1-17-23-54-28-31(4)43(56)49(13,58)39(18-2)63-45(57)35(8)42(34(7)44(47(10,11)25-32(54)5)65-46-41(55)38(53(14)15)24-33(6)61-46)64-40-26-48(12,60-16)50(59,36(9)62-40)29-51-22-21-37-20-19-30(3)27-52-37/h19-20,27,31-36,38-44,46,51,55-56,58-59H,17-18,21-26,28-29H2,1-16H3/t31-,32+,33+,34-,35+,36-,38-,39+,40+,41+,42+,43+,44+,46-,48-,49+,50+/m0/s1
InChIKeyPSDNHGXVBLYEMK-WZTMUVHSSA-N
MW923.29 g/mol
LogP4.86
Rot. Bonds14

About (2R,3S,4R,5S,8R,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-[[2-(5-methyl-2-pyridinyl)ethylamino]methyl]oxan-2-yl]oxy-3,5,8,10,10,12,14-heptamethyl-7-propyl-1-oxa-7-azacyclopentadecan-15-one

(2R,3S,4R,5S,8R,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-[[2-(5-methyl-2-pyridinyl)ethylamino]methyl]oxan-2-yl]oxy-3,5,8,10,10,12,14-heptamethyl-7-propyl-1-oxa-7-azacyclopentadecan-15-one (PubChem CID 85471201) has the molecular formula C50H90N4O11 and a molecular weight of 923.29 g/mol. Its IUPAC name is (2R,3S,4R,5S,8R,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-[[2-(5-methyl-2-pyridinyl)ethylamino]methyl]oxan-2-yl]oxy-3,5,8,10,10,12,14-heptamethyl-7-propyl-1-oxa-7-azacyclopentadecan-15-one.

Molecular Properties

Compound Name(2R,3S,4R,5S,8R,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-[[2-(5-methyl-2-pyridinyl)ethylamino]methyl]oxan-2-yl]oxy-3,5,8,10,10,12,14-heptamethyl-7-propyl-1-oxa-7-azacyclopentadecan-15-one
PubChem CID85471201
Molecular FormulaC50H90N4O11
Molecular Weight923.29 g/mol
Exact Mass922.66
IUPAC Name(2R,3S,4R,5S,8R,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-[[2-(5-methyl-2-pyridinyl)ethylamino]methyl]oxan-2-yl]oxy-3,5,8,10,10,12,14-heptamethyl-7-propyl-1-oxa-7-azacyclopentadecan-15-one
SMILESCCCN1C[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@@](O)(CNCCc3ccc(C)cn3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)C(C)(C)C[C@H]1C
InChIInChI=1S/C50H90N4O11/c1-17-23-54-28-31(4)43(56)49(13,58)39(18-2)63-45(57)35(8)42(34(7)44(47(10,11)25-32(54)5)65-46-41(55)38(53(14)15)24-33(6)61-46)64-40-26-48(12,60-16)50(59,36(9)62-40)29-51-22-21-37-20-19-30(3)27-52-37/h19-20,27,31-36,38-44,46,51,55-56,58-59H,17-18,21-26,28-29H2,1-16H3/t31-,32+,33+,34-,35+,36-,38-,39+,40+,41+,42+,43+,44+,46-,48-,49+,50+/m0/s1
InChIKeyPSDNHGXVBLYEMK-WZTMUVHSSA-N
XLogP4.86
TPSA184.77 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.29
LogP ≤ 54.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R,3S,4R,5S,8R,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-[[2-(5-methyl-2-pyridinyl)ethylamino]methyl]oxan-2-yl]oxy-3,5,8,10,10,12,14-heptamethyl-7-propyl-1-oxa-7-azacyclopentadecan-15-one 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 (2R,3S,4R,5S,8R,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-[[2-(5-methyl-2-pyridinyl)ethylamino]methyl]oxan-2-yl]oxy-3,5,8,10,10,12,14-heptamethyl-7-propyl-1-oxa-7-azacyclopentadecan-15-one?
The IUPAC name of (2R,3S,4R,5S,8R,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-[[2-(5-methyl-2-pyridinyl)ethylamino]methyl]oxan-2-yl]oxy-3,5,8,10,10,12,14-heptamethyl-7-propyl-1-oxa-7-azacyclopentadecan-15-one (CID 85471201) is (2R,3S,4R,5S,8R,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-[[2-(5-methyl-2-pyridinyl)ethylamino]methyl]oxan-2-yl]oxy-3,5,8,10,10,12,14-heptamethyl-7-propyl-1-oxa-7-azacyclopentadecan-15-one.
What is the SMILES notation for (2R,3S,4R,5S,8R,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-[[2-(5-methyl-2-pyridinyl)ethylamino]methyl]oxan-2-yl]oxy-3,5,8,10,10,12,14-heptamethyl-7-propyl-1-oxa-7-azacyclopentadecan-15-one?
The canonical SMILES for (2R,3S,4R,5S,8R,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-[[2-(5-methyl-2-pyridinyl)ethylamino]methyl]oxan-2-yl]oxy-3,5,8,10,10,12,14-heptamethyl-7-propyl-1-oxa-7-azacyclopentadecan-15-one is CCCN1C[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@@](O)(CNCCc3ccc(C)cn3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)C(C)(C)C[C@H]1C.
What is the InChIKey of (2R,3S,4R,5S,8R,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-[[2-(5-methyl-2-pyridinyl)ethylamino]methyl]oxan-2-yl]oxy-3,5,8,10,10,12,14-heptamethyl-7-propyl-1-oxa-7-azacyclopentadecan-15-one?
The InChIKey is PSDNHGXVBLYEMK-WZTMUVHSSA-N. The full InChI is InChI=1S/C50H90N4O11/c1-17-23-54-28-31(4)43(56)49(13,58)39(18-2)63-45(57)35(8)42(34(7)44(47(10,11)25-32(54)5)65-46-41(55)38(53(14)15)24-33(6)61-46)64-40-26-48(12,60-16)50(59,36(9)62-40)29-51-22-21-37-20-19-30(3)27-52-37/h19-20,27,31-36,38-44,46,51,55-56,58-59H,17-18,21-26,28-29H2,1-16H3/t31-,32+,33+,34-,35+,36-,38-,39+,40+,41+,42+,43+,44+,46-,48-,49+,50+/m0/s1.
What are the key properties of (2R,3S,4R,5S,8R,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-[[2-(5-methyl-2-pyridinyl)ethylamino]methyl]oxan-2-yl]oxy-3,5,8,10,10,12,14-heptamethyl-7-propyl-1-oxa-7-azacyclopentadecan-15-one?
(2R,3S,4R,5S,8R,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-[[2-(5-methyl-2-pyridinyl)ethylamino]methyl]oxan-2-yl]oxy-3,5,8,10,10,12,14-heptamethyl-7-propyl-1-oxa-7-azacyclopentadecan-15-one has a molecular weight of 923.29 g/mol, XLogP of 4.86, 14 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S,8R,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-[[2-(5-methyl-2-pyridinyl)ethylamino]methyl]oxan-2-yl]oxy-3,5,8,10,10,12,14-heptamethyl-7-propyl-1-oxa-7-azacyclopentadecan-15-one is sourced from PubChem (CID 85471201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).