(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

C46H77N5O12 — CID 166519911

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-[(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
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@](O)(CNn3cccn3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](NC)[C@H]2Oc2ccccc2)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C46H77N5O12/c1-13-35-45(10,55)39(52)31(6)48-25-27(2)23-43(8,54)40(63-42-38(34(47-11)22-28(3)58-42)60-33-18-15-14-16-19-33)29(4)37(30(5)41(53)61-35)62-36-24-44(9,57-12)46(56,32(7)59-36)26-50-51-21-17-20-49-51/h14-21,27-32,34-40,42,47-48,50,52,54-56H,13,22-26H2,1-12H3/t27-,28-,29+,30-,31-,32+,34+,35-,36+,37+,38-,39-,40-,42+,43-,44-,45-,46+/m1/s1
InChIKeyMHYJNXOXRUYKOM-PQQSCRQASA-N
MW892.14 g/mol
LogP3.11
Rot. Bonds12

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-[(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

(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 (PubChem CID 166519911) has the molecular formula C46H77N5O12 and a molecular weight of 892.14 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-[(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.

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-[(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
PubChem CID166519911
Molecular FormulaC46H77N5O12
Molecular Weight892.14 g/mol
Exact Mass891.56
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-[(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
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@](O)(CNn3cccn3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](NC)[C@H]2Oc2ccccc2)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C46H77N5O12/c1-13-35-45(10,55)39(52)31(6)48-25-27(2)23-43(8,54)40(63-42-38(34(47-11)22-28(3)58-42)60-33-18-15-14-16-19-33)29(4)37(30(5)41(53)61-35)62-36-24-44(9,57-12)46(56,32(7)59-36)26-50-51-21-17-20-49-51/h14-21,27-32,34-40,42,47-48,50,52,54-56H,13,22-26H2,1-12H3/t27-,28-,29+,30-,31-,32+,34+,35-,36+,37+,38-,39-,40-,42+,43-,44-,45-,46+/m1/s1
InChIKeyMHYJNXOXRUYKOM-PQQSCRQASA-N
XLogP3.11
TPSA216.51 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.14
LogP ≤ 53.11
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

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-[(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 with MolForge

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Related Compounds

(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
(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-(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
(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)-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)-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-[2-(trifluoromethoxy)phenoxy]oxan-2-yl]oxy-1-oxa-6-azacyclopentadecan-15-one
CID 166520026
(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
(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
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-13-[(2R,4R,5S)-5-ethyl-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,4,10-trihydroxy-11-[(2S,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 58655474

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-[(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?
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-[(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) 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-[(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.
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-[(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?
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-[(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 is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@](O)(CNn3cccn3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](NC)[C@H]2Oc2ccccc2)[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-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?
The InChIKey is MHYJNXOXRUYKOM-PQQSCRQASA-N. The full InChI is InChI=1S/C46H77N5O12/c1-13-35-45(10,55)39(52)31(6)48-25-27(2)23-43(8,54)40(63-42-38(34(47-11)22-28(3)58-42)60-33-18-15-14-16-19-33)29(4)37(30(5)41(53)61-35)62-36-24-44(9,57-12)46(56,32(7)59-36)26-50-51-21-17-20-49-51/h14-21,27-32,34-40,42,47-48,50,52,54-56H,13,22-26H2,1-12H3/t27-,28-,29+,30-,31-,32+,34+,35-,36+,37+,38-,39-,40-,42+,43-,44-,45-,46+/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-[(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?
(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 has a molecular weight of 892.14 g/mol, XLogP of 3.11, 12 rotatable bonds, 7 hydrogen bond donors, and 17 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-[(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 is sourced from PubChem (CID 166519911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).