(2R,4R)-1,2-dimethyl-4-phenylmethoxypyrrolidine;(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[[2-[(1S)-1-hydroxyethyl]-4-oxopentyl]-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one

C57H101N3O15 — CID 157176041

About (2R,4R)-1,2-dimethyl-4-phenylmethoxypyrrolidine;(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[[2-[(1S)-1-hydroxyethyl]-4-oxopentyl]-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one

(2R,4R)-1,2-dimethyl-4-phenylmethoxypyrrolidine;(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[[2-[(1S)-1-hydroxyethyl]-4-oxopentyl]-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 157176041) has the molecular formula C57H101N3O15 and a molecular weight of 1068.44 g/mol. Its IUPAC name is (2R,4R)-1,2-dimethyl-4-phenylmethoxypyrrolidine;(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[[2-[(1S)-1-hydroxyethyl]-4-oxopentyl]-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one.

Molecular Properties

• Compound Name: (2R,4R)-1,2-dimethyl-4-phenylmethoxypyrrolidine;(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[[2-[(1S)-1-hydroxyethyl]-4-oxopentyl]-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
• PubChem CID: 157176041
• Molecular Formula: C57H101N3O15
• Molecular Weight: 1068.44 g/mol
• Exact Mass: 1067.72
• IUPAC Name: (2R,4R)-1,2-dimethyl-4-phenylmethoxypyrrolidine;(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[[2-[(1S)-1-hydroxyethyl]-4-oxopentyl]-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
• SMILES: 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)CC(CC(C)=O)[C@H](C)O)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O.C[C@@H]1C[C@@H](OCc2ccccc2)CN1C
• InChI: InChI=1S/C44H82N2O14.C13H19NO/c1-16-33-44(12,54)37(50)28(7)45(13)21-23(2)19-42(10,53)39(60-41-35(49)32(18-25(4)56-41)46(14)22-31(29(8)48)17-24(3)47)26(5)36(27(6)40(52)58-33)59-34-20-43(11,55-15)38(51)30(9)57-34;1-11-8-13(9-14(11)2)15-10-12-6-4-3-5-7-12/h23,25-39,41,48-51,53-54H,16-22H2,1-15H3;3-7,11,13H,8-10H2,1-2H3/t23-,25-,26+,27-,28-,29+,30+,31?,32+,33-,34+,35-,36+,37-,38+,39-,41+,42-,43-,44-;11-,13-/m11/s1
• InChIKey: AOAAVVDWMKSZPV-XJDANWOLSA-N
• XLogP: 4.54
• TPSA: 229.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1068.44
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1,2-dimethyl-4-phenylmethoxypyrrolidine;(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[[2-[(1S)-1-hydroxyethyl]-4-oxopentyl]-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?

The IUPAC name of (2R,4R)-1,2-dimethyl-4-phenylmethoxypyrrolidine;(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[[2-[(1S)-1-hydroxyethyl]-4-oxopentyl]-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one (CID 157176041) is (2R,4R)-1,2-dimethyl-4-phenylmethoxypyrrolidine;(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[[2-[(1S)-1-hydroxyethyl]-4-oxopentyl]-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one.

What is the SMILES notation for (2R,4R)-1,2-dimethyl-4-phenylmethoxypyrrolidine;(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[[2-[(1S)-1-hydroxyethyl]-4-oxopentyl]-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?

The canonical SMILES for (2R,4R)-1,2-dimethyl-4-phenylmethoxypyrrolidine;(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[[2-[(1S)-1-hydroxyethyl]-4-oxopentyl]-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-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)CC(CC(C)=O)[C@H](C)O)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O.C[C@@H]1C[C@@H](OCc2ccccc2)CN1C.

What is the InChIKey of (2R,4R)-1,2-dimethyl-4-phenylmethoxypyrrolidine;(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[[2-[(1S)-1-hydroxyethyl]-4-oxopentyl]-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?

The InChIKey is AOAAVVDWMKSZPV-XJDANWOLSA-N. The full InChI is InChI=1S/C44H82N2O14.C13H19NO/c1-16-33-44(12,54)37(50)28(7)45(13)21-23(2)19-42(10,53)39(60-41-35(49)32(18-25(4)56-41)46(14)22-31(29(8)48)17-24(3)47)26(5)36(27(6)40(52)58-33)59-34-20-43(11,55-15)38(51)30(9)57-34;1-11-8-13(9-14(11)2)15-10-12-6-4-3-5-7-12/h23,25-39,41,48-51,53-54H,16-22H2,1-15H3;3-7,11,13H,8-10H2,1-2H3/t23-,25-,26+,27-,28-,29+,30+,31?,32+,33-,34+,35-,36+,37-,38+,39-,41+,42-,43-,44-;11-,13-/m11/s1.

What are the key properties of (2R,4R)-1,2-dimethyl-4-phenylmethoxypyrrolidine;(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[[2-[(1S)-1-hydroxyethyl]-4-oxopentyl]-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?

(2R,4R)-1,2-dimethyl-4-phenylmethoxypyrrolidine;(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[[2-[(1S)-1-hydroxyethyl]-4-oxopentyl]-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 1068.44 g/mol, XLogP of 4.54, 15 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-1,2-dimethyl-4-phenylmethoxypyrrolidine;(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[[2-[(1S)-1-hydroxyethyl]-4-oxopentyl]-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 157176041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).