(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-11-[(2S,3R,4S,6R)-3-(4-methoxyphenoxy)-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one

C35H60N2O10 — CID 166519982

IUPAC(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-11-[(2S,3R,4S,6R)-3-(4-methoxyphenoxy)-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](NC)[C@H]2Oc2ccc(OC)cc2)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C35H60N2O10/c1-11-27-35(8,42)30(39)23(6)37-18-19(2)17-34(7,41)31(21(4)28(38)22(5)32(40)46-27)47-33-29(26(36-9)16-20(3)44-33)45-25-14-12-24(43-10)13-15-25/h12-15,19-23,26-31,33,36-39,41-42H,11,16-18H2,1-10H3/t19-,20-,21+,22-,23-,26+,27-,28+,29-,30-,31-,33+,34-,35-/m1/s1
InChIKeyUAZLEYFLYHNHSX-HSMANFKASA-N
MW668.87 g/mol
LogP2.39
Rot. Bonds7

About (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-11-[(2S,3R,4S,6R)-3-(4-methoxyphenoxy)-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one

(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-11-[(2S,3R,4S,6R)-3-(4-methoxyphenoxy)-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 166519982) has the molecular formula C35H60N2O10 and a molecular weight of 668.87 g/mol. Its IUPAC name is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-11-[(2S,3R,4S,6R)-3-(4-methoxyphenoxy)-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one.

Molecular Properties

Compound Name(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-11-[(2S,3R,4S,6R)-3-(4-methoxyphenoxy)-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
PubChem CID166519982
Molecular FormulaC35H60N2O10
Molecular Weight668.87 g/mol
Exact Mass668.42
IUPAC Name(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-11-[(2S,3R,4S,6R)-3-(4-methoxyphenoxy)-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](NC)[C@H]2Oc2ccc(OC)cc2)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C35H60N2O10/c1-11-27-35(8,42)30(39)23(6)37-18-19(2)17-34(7,41)31(21(4)28(38)22(5)32(40)46-27)47-33-29(26(36-9)16-20(3)44-33)45-25-14-12-24(43-10)13-15-25/h12-15,19-23,26-31,33,36-39,41-42H,11,16-18H2,1-10H3/t19-,20-,21+,22-,23-,26+,27-,28+,29-,30-,31-,33+,34-,35-/m1/s1
InChIKeyUAZLEYFLYHNHSX-HSMANFKASA-N
XLogP2.39
TPSA168.20 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500668.87
LogP ≤ 52.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-11-[(2S,3R,4S,6R)-3-(4-methoxyphenoxy)-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one with MolForge

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Related Compounds

(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-3-(3,4-dimethoxyphenoxy)-6-methyl-4-(methylamino)oxan-2-yl]oxy-2-ethyl-13-[(2R,4R,5S,6S)-5-(ethylaminomethyl)-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 170255952
(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-[(pyrazol-1-ylamino)methyl]oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-11-[(2S,3R,4S,6R)-6-methyl-4-(methylamino)-3-phenoxyoxan-2-yl]oxy-1-oxa-6-azacyclopentadecan-15-one
CID 166519911
(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-(thiomorpholin-4-ylmethyl)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-11-[(2S,3R,4S,6R)-6-methyl-4-(methylamino)-3-phenoxyoxan-2-yl]oxy-1-oxa-6-azacyclopentadecan-15-one
CID 166519961
cis-(3R,11S)-11-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 70858376
(2R,3S,4R,5R,8R,11R,12S,13S,14R)-11-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 90836055
(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-11-[(2S,3R,4S,6R)-3-(2-methoxypyrimidin-5-yl)oxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 166519804
(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-11-[(2S,3R,4S,6R)-6-methyl-4-(methylamino)-3-(3,4,5-trimethoxyphenoxy)oxan-2-yl]oxy-1-oxa-6-azacyclopentadecan-15-one
CID 166520051
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-3-[(2,6-dimethoxy-3-pyridinyl)oxy]-6-methyl-4-(methylamino)oxan-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 166519949
(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-11-[(2S,3R,4S,6R)-6-methyl-4-(methylamino)-3-(3,4,5-trifluorophenoxy)oxan-2-yl]oxy-1-oxa-6-azacyclopentadecan-15-one
CID 166519983
(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-11-[(2S,3R,4S,6R)-3-(2-hydroxyphenoxy)-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 166519934
(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-11-[(2S,3R,4S,6R)-6-methyl-4-(methylamino)-3-(2-methylphenoxy)oxan-2-yl]oxy-1-oxa-6-azacyclopentadecan-15-one
CID 166519757
4-ethyl-N-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-(4-methoxy-3-propan-2-yloxyphenoxy)-6-methyloxan-4-yl]-N-methylpiperazine-1-carboxamide
CID 166519863

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-11-[(2S,3R,4S,6R)-3-(4-methoxyphenoxy)-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one?
The IUPAC name of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-11-[(2S,3R,4S,6R)-3-(4-methoxyphenoxy)-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one (CID 166519982) is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-11-[(2S,3R,4S,6R)-3-(4-methoxyphenoxy)-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one.
What is the SMILES notation for (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-11-[(2S,3R,4S,6R)-3-(4-methoxyphenoxy)-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one?
The canonical SMILES for (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-11-[(2S,3R,4S,6R)-3-(4-methoxyphenoxy)-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one is CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](NC)[C@H]2Oc2ccc(OC)cc2)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O.
What is the InChIKey of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-11-[(2S,3R,4S,6R)-3-(4-methoxyphenoxy)-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one?
The InChIKey is UAZLEYFLYHNHSX-HSMANFKASA-N. The full InChI is InChI=1S/C35H60N2O10/c1-11-27-35(8,42)30(39)23(6)37-18-19(2)17-34(7,41)31(21(4)28(38)22(5)32(40)46-27)47-33-29(26(36-9)16-20(3)44-33)45-25-14-12-24(43-10)13-15-25/h12-15,19-23,26-31,33,36-39,41-42H,11,16-18H2,1-10H3/t19-,20-,21+,22-,23-,26+,27-,28+,29-,30-,31-,33+,34-,35-/m1/s1.
What are the key properties of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-11-[(2S,3R,4S,6R)-3-(4-methoxyphenoxy)-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one?
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-11-[(2S,3R,4S,6R)-3-(4-methoxyphenoxy)-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 668.87 g/mol, XLogP of 2.39, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-11-[(2S,3R,4S,6R)-3-(4-methoxyphenoxy)-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 166519982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).