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

C42H81N3O11 — CID 125463393

IUPAC(2S,3R,4S,5S,8S,11S,12R,13R,14S)-11-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,5,8,10,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
SMILESCCCNC[C@@]1(O)[C@@H](C)O[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3O[C@@H](C)C[C@@H](N(C)C)[C@@H]3O)C(C)(C)C[C@H](C)CN[C@@H](C)[C@H](O)[C@@](C)(O)[C@H](CC)OC(=O)[C@H]2C)C[C@]1(C)OC
InChIInChI=1S/C42H81N3O11/c1-16-18-43-23-42(50)29(8)53-32(21-40(42,11)51-15)55-34-26(5)36(56-38-33(46)30(45(13)14)19-25(4)52-38)39(9,10)20-24(3)22-44-28(7)35(47)41(12,49)31(17-2)54-37(48)27(34)6/h24-36,38,43-44,46-47,49-50H,16-23H2,1-15H3/t24-,25-,26+,27-,28-,29+,30+,31-,32+,33-,34+,35-,36-,38+,40-,41-,42+/m0/s1
InChIKeyNTLJALHYRLAWMH-NYUBVKSESA-N
MW804.12 g/mol
LogP3.20
Rot. Bonds11

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

(2S,3R,4S,5S,8S,11S,12R,13R,14S)-11-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,5,8,10,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 125463393) has the molecular formula C42H81N3O11 and a molecular weight of 804.12 g/mol. Its IUPAC name is (2S,3R,4S,5S,8S,11S,12R,13R,14S)-11-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,5,8,10,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one.

Molecular Properties

Compound Name(2S,3R,4S,5S,8S,11S,12R,13R,14S)-11-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,5,8,10,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
PubChem CID125463393
Molecular FormulaC42H81N3O11
Molecular Weight804.12 g/mol
Exact Mass803.59
IUPAC Name(2S,3R,4S,5S,8S,11S,12R,13R,14S)-11-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,5,8,10,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
SMILESCCCNC[C@@]1(O)[C@@H](C)O[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3O[C@@H](C)C[C@@H](N(C)C)[C@@H]3O)C(C)(C)C[C@H](C)CN[C@@H](C)[C@H](O)[C@@](C)(O)[C@H](CC)OC(=O)[C@H]2C)C[C@]1(C)OC
InChIInChI=1S/C42H81N3O11/c1-16-18-43-23-42(50)29(8)53-32(21-40(42,11)51-15)55-34-26(5)36(56-38-33(46)30(45(13)14)19-25(4)52-38)39(9,10)20-24(3)22-44-28(7)35(47)41(12,49)31(17-2)54-37(48)27(34)6/h24-36,38,43-44,46-47,49-50H,16-23H2,1-15H3/t24-,25-,26+,27-,28-,29+,30+,31-,32+,33-,34+,35-,36-,38+,40-,41-,42+/m0/s1
InChIKeyNTLJALHYRLAWMH-NYUBVKSESA-N
XLogP3.20
TPSA180.67 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500804.12
LogP ≤ 53.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2S,3R,4S,5S,8S,11S,12R,13R,14S)-11-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,5,8,10,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one with MolForge

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Related Compounds

(2S,3S,4R,5S,8R,10S,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 23375849
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 122405298
(3S,4R,5R,8R,10S,11R)-11-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 59915349
(2S,3R,4R,5S,8S,10S,11S,12S,13R,14R)-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 172641069
(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-[(pentylamino)methyl]oxan-2-yl]oxy-3,5,8,10,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one
CID 85471337
(2S,3S,4R,5S,8R,10S,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-[(2,2,2-trifluoroethylamino)methyl]oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 23376641
(2R,3S,4R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-13-[(2R,6S)-5-ethyl-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 59021224
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-phenoxyoxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 166520046
(2S,3S,4R,5S,8R,10S,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-[(2R,4R,5R,6S)-5-[(dimethylamino)methyl]-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 23376947
1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-1,3-dimethyl-3-pyridin-4-ylurea
CID 162467315
N-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]methyl]propane-1-sulfonamide
CID 177254367
(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-[(pentan-2-ylamino)methyl]oxan-2-yl]oxy-3,5,8,10,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one
CID 85471067

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,8S,11S,12R,13R,14S)-11-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,5,8,10,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?
The IUPAC name of (2S,3R,4S,5S,8S,11S,12R,13R,14S)-11-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,5,8,10,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one (CID 125463393) is (2S,3R,4S,5S,8S,11S,12R,13R,14S)-11-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,5,8,10,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one.
What is the SMILES notation for (2S,3R,4S,5S,8S,11S,12R,13R,14S)-11-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,5,8,10,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?
The canonical SMILES for (2S,3R,4S,5S,8S,11S,12R,13R,14S)-11-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,5,8,10,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one is CCCNC[C@@]1(O)[C@@H](C)O[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3O[C@@H](C)C[C@@H](N(C)C)[C@@H]3O)C(C)(C)C[C@H](C)CN[C@@H](C)[C@H](O)[C@@](C)(O)[C@H](CC)OC(=O)[C@H]2C)C[C@]1(C)OC.
What is the InChIKey of (2S,3R,4S,5S,8S,11S,12R,13R,14S)-11-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,5,8,10,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?
The InChIKey is NTLJALHYRLAWMH-NYUBVKSESA-N. The full InChI is InChI=1S/C42H81N3O11/c1-16-18-43-23-42(50)29(8)53-32(21-40(42,11)51-15)55-34-26(5)36(56-38-33(46)30(45(13)14)19-25(4)52-38)39(9,10)20-24(3)22-44-28(7)35(47)41(12,49)31(17-2)54-37(48)27(34)6/h24-36,38,43-44,46-47,49-50H,16-23H2,1-15H3/t24-,25-,26+,27-,28-,29+,30+,31-,32+,33-,34+,35-,36-,38+,40-,41-,42+/m0/s1.
What are the key properties of (2S,3R,4S,5S,8S,11S,12R,13R,14S)-11-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,5,8,10,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?
(2S,3R,4S,5S,8S,11S,12R,13R,14S)-11-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,5,8,10,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 804.12 g/mol, XLogP of 3.20, 11 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,8S,11S,12R,13R,14S)-11-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,5,8,10,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 125463393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).