(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

C49H87N3O15 — CID 166520051

IUPAC(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
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](NC)[C@H]3Oc3cc(OC)c(OC)c(OC)c3)[C@](C)(O)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/C49H87N3O15/c1-17-19-51-26-49(57)32(8)63-38(24-47(49,10)61-16)66-39-29(5)43(46(9,55)23-27(3)25-52-31(7)42(53)48(11,56)37(18-2)65-44(54)30(39)6)67-45-40(34(50-12)20-28(4)62-45)64-33-21-35(58-13)41(60-15)36(22-33)59-14/h21-22,27-32,34,37-40,42-43,45,50-53,55-57H,17-20,23-26H2,1-16H3/t27-,28-,29+,30-,31-,32+,34+,37-,38+,39+,40-,42-,43-,45+,46-,47-,48-,49+/m1/s1
InChIKeyWORJNFQPTBAFCD-UWCJKFTHSA-N
MW958.24 g/mol
LogP3.70
Rot. Bonds16

About (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

(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 (PubChem CID 166520051) has the molecular formula C49H87N3O15 and a molecular weight of 958.24 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166520051
Molecular FormulaC49H87N3O15
Molecular Weight958.24 g/mol
Exact Mass957.61
IUPAC Name(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
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](NC)[C@H]3Oc3cc(OC)c(OC)c(OC)c3)[C@](C)(O)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/C49H87N3O15/c1-17-19-51-26-49(57)32(8)63-38(24-47(49,10)61-16)66-39-29(5)43(46(9,55)23-27(3)25-52-31(7)42(53)48(11,56)37(18-2)65-44(54)30(39)6)67-45-40(34(50-12)20-28(4)62-45)64-33-21-35(58-13)41(60-15)36(22-33)59-14/h21-22,27-32,34,37-40,42-43,45,50-53,55-57H,17-20,23-26H2,1-16H3/t27-,28-,29+,30-,31-,32+,34+,37-,38+,39+,40-,42-,43-,45+,46-,47-,48-,49+/m1/s1
InChIKeyWORJNFQPTBAFCD-UWCJKFTHSA-N
XLogP3.70
TPSA226.38 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500958.24
LogP ≤ 53.70
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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](NC)[C@H]3Oc3cc(OC)c(OC)c(OC)c3)[C@](C)(O)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 (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?
The InChIKey is WORJNFQPTBAFCD-UWCJKFTHSA-N. The full InChI is InChI=1S/C49H87N3O15/c1-17-19-51-26-49(57)32(8)63-38(24-47(49,10)61-16)66-39-29(5)43(46(9,55)23-27(3)25-52-31(7)42(53)48(11,56)37(18-2)65-44(54)30(39)6)67-45-40(34(50-12)20-28(4)62-45)64-33-21-35(58-13)41(60-15)36(22-33)59-14/h21-22,27-32,34,37-40,42-43,45,50-53,55-57H,17-20,23-26H2,1-16H3/t27-,28-,29+,30-,31-,32+,34+,37-,38+,39+,40-,42-,43-,45+,46-,47-,48-,49+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 958.24 g/mol, XLogP of 3.70, 16 rotatable bonds, 7 hydrogen bond donors, and 18 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-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 is sourced from PubChem (CID 166520051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).