(2R,3S,4R,5R,8R,10R,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,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-6-(3-phenylpropyl)-1-oxa-6-azacyclopentadecan-15-one

C46H80N2O12 — CID 52952584

IUPAC(2R,3S,4R,5R,8R,10R,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,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-6-(3-phenylpropyl)-1-oxa-6-azacyclopentadecan-15-one
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[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)(O)C[C@@H](C)CN(CCCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C46H80N2O12/c1-14-35-46(10,54)39(50)31(6)48(22-18-21-33-19-16-15-17-20-33)26-27(2)24-44(8,53)41(60-43-37(49)34(47(11)12)23-28(3)56-43)29(4)38(30(5)42(52)58-35)59-36-25-45(9,55-13)40(51)32(7)57-36/h15-17,19-20,27-32,34-41,43,49-51,53-54H,14,18,21-26H2,1-13H3/t27-,28-,29+,30-,31-,32+,34+,35-,36+,37-,38+,39-,40+,41-,43+,44-,45-,46-/m1/s1
InChIKeyGEYWKSSBPYTDDD-NCZHEHESSA-N
MW853.15 g/mol
LogP3.90
Rot. Bonds11

About (2R,3S,4R,5R,8R,10R,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,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-6-(3-phenylpropyl)-1-oxa-6-azacyclopentadecan-15-one

(2R,3S,4R,5R,8R,10R,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,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-6-(3-phenylpropyl)-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 52952584) has the molecular formula C46H80N2O12 and a molecular weight of 853.15 g/mol. Its IUPAC name is (2R,3S,4R,5R,8R,10R,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,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-6-(3-phenylpropyl)-1-oxa-6-azacyclopentadecan-15-one.

Molecular Properties

Compound Name(2R,3S,4R,5R,8R,10R,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,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-6-(3-phenylpropyl)-1-oxa-6-azacyclopentadecan-15-one
PubChem CID52952584
Molecular FormulaC46H80N2O12
Molecular Weight853.15 g/mol
Exact Mass852.57
IUPAC Name(2R,3S,4R,5R,8R,10R,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,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-6-(3-phenylpropyl)-1-oxa-6-azacyclopentadecan-15-one
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[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)(O)C[C@@H](C)CN(CCCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C46H80N2O12/c1-14-35-46(10,54)39(50)31(6)48(22-18-21-33-19-16-15-17-20-33)26-27(2)24-44(8,53)41(60-43-37(49)34(47(11)12)23-28(3)56-43)29(4)38(30(5)42(52)58-35)59-36-25-45(9,55-13)40(51)32(7)57-36/h15-17,19-20,27-32,34-41,43,49-51,53-54H,14,18,21-26H2,1-13H3/t27-,28-,29+,30-,31-,32+,34+,35-,36+,37-,38+,39-,40+,41-,43+,44-,45-,46-/m1/s1
InChIKeyGEYWKSSBPYTDDD-NCZHEHESSA-N
XLogP3.90
TPSA180.08 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.15
LogP ≤ 53.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze (2R,3S,4R,5R,8R,10R,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,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-6-(3-phenylpropyl)-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)-11-[(2S,3R,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-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-6-(3-phenylpropyl)-1-oxa-6-azacyclopentadecan-15-one?
The IUPAC name of (2R,3S,4R,5R,8R,10R,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,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-6-(3-phenylpropyl)-1-oxa-6-azacyclopentadecan-15-one (CID 52952584) is (2R,3S,4R,5R,8R,10R,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,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-6-(3-phenylpropyl)-1-oxa-6-azacyclopentadecan-15-one.
What is the SMILES notation for (2R,3S,4R,5R,8R,10R,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,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-6-(3-phenylpropyl)-1-oxa-6-azacyclopentadecan-15-one?
The canonical SMILES for (2R,3S,4R,5R,8R,10R,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,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-6-(3-phenylpropyl)-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@@H](O)[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)(O)C[C@@H](C)CN(CCCc2ccccc2)[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)-11-[(2S,3R,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-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-6-(3-phenylpropyl)-1-oxa-6-azacyclopentadecan-15-one?
The InChIKey is GEYWKSSBPYTDDD-NCZHEHESSA-N. The full InChI is InChI=1S/C46H80N2O12/c1-14-35-46(10,54)39(50)31(6)48(22-18-21-33-19-16-15-17-20-33)26-27(2)24-44(8,53)41(60-43-37(49)34(47(11)12)23-28(3)56-43)29(4)38(30(5)42(52)58-35)59-36-25-45(9,55-13)40(51)32(7)57-36/h15-17,19-20,27-32,34-41,43,49-51,53-54H,14,18,21-26H2,1-13H3/t27-,28-,29+,30-,31-,32+,34+,35-,36+,37-,38+,39-,40+,41-,43+,44-,45-,46-/m1/s1.
What are the key properties of (2R,3S,4R,5R,8R,10R,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,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-6-(3-phenylpropyl)-1-oxa-6-azacyclopentadecan-15-one?
(2R,3S,4R,5R,8R,10R,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,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-6-(3-phenylpropyl)-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 853.15 g/mol, XLogP of 3.90, 11 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,8R,10R,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,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-6-(3-phenylpropyl)-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 52952584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).