(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[[(2S)-4-(1-benzylpyrrolidin-2-yl)-2-[(1S)-1-hydroxyethyl]-4-oxobutyl]-methylamino]-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-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one

C54H93N3O14 — CID 160845735

About (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[[(2S)-4-(1-benzylpyrrolidin-2-yl)-2-[(1S)-1-hydroxyethyl]-4-oxobutyl]-methylamino]-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-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one

(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[[(2S)-4-(1-benzylpyrrolidin-2-yl)-2-[(1S)-1-hydroxyethyl]-4-oxobutyl]-methylamino]-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-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 160845735) has the molecular formula C54H93N3O14 and a molecular weight of 1008.34 g/mol. Its IUPAC name is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[[(2S)-4-(1-benzylpyrrolidin-2-yl)-2-[(1S)-1-hydroxyethyl]-4-oxobutyl]-methylamino]-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-3,5,6,8,10,12,14-heptamethyl-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-[[(2S)-4-(1-benzylpyrrolidin-2-yl)-2-[(1S)-1-hydroxyethyl]-4-oxobutyl]-methylamino]-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-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
• PubChem CID: 160845735
• Molecular Formula: C54H93N3O14
• Molecular Weight: 1008.34 g/mol
• Exact Mass: 1007.67
• IUPAC Name: (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[[(2S)-4-(1-benzylpyrrolidin-2-yl)-2-[(1S)-1-hydroxyethyl]-4-oxobutyl]-methylamino]-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-3,5,6,8,10,12,14-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)C[C@H](CC(=O)C3CCCN3Cc3ccccc3)[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
• InChI: InChI=1S/C54H93N3O14/c1-15-43-54(11,65)47(61)35(6)55(12)28-31(2)26-52(9,64)49(33(4)46(34(5)50(63)69-43)70-44-27-53(10,66-14)48(62)37(8)68-44)71-51-45(60)41(24-32(3)67-51)56(13)30-39(36(7)58)25-42(59)40-22-19-23-57(40)29-38-20-17-16-18-21-38/h16-18,20-21,31-37,39-41,43-49,51,58,60-62,64-65H,15,19,22-30H2,1-14H3/t31-,32-,33+,34-,35-,36+,37+,39+,40?,41+,43-,44+,45-,46+,47-,48+,49-,51+,52-,53-,54-/m1/s1
• InChIKey: SIPRQSLCLLTYDF-NSMZVWIJSA-N
• XLogP: 3.89
• TPSA: 220.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1008.34
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

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-[[(2S)-4-(1-benzylpyrrolidin-2-yl)-2-[(1S)-1-hydroxyethyl]-4-oxobutyl]-methylamino]-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-3,5,6,8,10,12,14-heptamethyl-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-[[(2S)-4-(1-benzylpyrrolidin-2-yl)-2-[(1S)-1-hydroxyethyl]-4-oxobutyl]-methylamino]-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-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one (CID 160845735) is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[[(2S)-4-(1-benzylpyrrolidin-2-yl)-2-[(1S)-1-hydroxyethyl]-4-oxobutyl]-methylamino]-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-3,5,6,8,10,12,14-heptamethyl-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-[[(2S)-4-(1-benzylpyrrolidin-2-yl)-2-[(1S)-1-hydroxyethyl]-4-oxobutyl]-methylamino]-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-3,5,6,8,10,12,14-heptamethyl-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-[[(2S)-4-(1-benzylpyrrolidin-2-yl)-2-[(1S)-1-hydroxyethyl]-4-oxobutyl]-methylamino]-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-3,5,6,8,10,12,14-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)C[C@H](CC(=O)C3CCCN3Cc3ccccc3)[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.

What is the InChIKey of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[[(2S)-4-(1-benzylpyrrolidin-2-yl)-2-[(1S)-1-hydroxyethyl]-4-oxobutyl]-methylamino]-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-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?

The InChIKey is SIPRQSLCLLTYDF-NSMZVWIJSA-N. The full InChI is InChI=1S/C54H93N3O14/c1-15-43-54(11,65)47(61)35(6)55(12)28-31(2)26-52(9,64)49(33(4)46(34(5)50(63)69-43)70-44-27-53(10,66-14)48(62)37(8)68-44)71-51-45(60)41(24-32(3)67-51)56(13)30-39(36(7)58)25-42(59)40-22-19-23-57(40)29-38-20-17-16-18-21-38/h16-18,20-21,31-37,39-41,43-49,51,58,60-62,64-65H,15,19,22-30H2,1-14H3/t31-,32-,33+,34-,35-,36+,37+,39+,40?,41+,43-,44+,45-,46+,47-,48+,49-,51+,52-,53-,54-/m1/s1.

What are the key properties of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[[(2S)-4-(1-benzylpyrrolidin-2-yl)-2-[(1S)-1-hydroxyethyl]-4-oxobutyl]-methylamino]-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-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?

(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[[(2S)-4-(1-benzylpyrrolidin-2-yl)-2-[(1S)-1-hydroxyethyl]-4-oxobutyl]-methylamino]-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-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 1008.34 g/mol, XLogP of 3.89, 15 rotatable bonds, 6 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)-11-[(2S,3R,4S,6R)-4-[[(2S)-4-(1-benzylpyrrolidin-2-yl)-2-[(1S)-1-hydroxyethyl]-4-oxobutyl]-methylamino]-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-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 160845735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).