(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-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[[5-methyl-2-(1-methylpyrrol-2-yl)-4,5-dihydro-1,3-oxazol-4-yl]methyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one

C47H82N4O13 — CID 134319487

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-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[[5-methyl-2-(1-methylpyrrol-2-yl)-4,5-dihydro-1,3-oxazol-4-yl]methyl]amino]oxan-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)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[[5-methyl-2-(1-methylpyrrol-2-yl)-4,5-dihydro-1,3-oxazol-4-yl]methyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 134319487) has the molecular formula C47H82N4O13 and a molecular weight of 911.19 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-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[[5-methyl-2-(1-methylpyrrol-2-yl)-4,5-dihydro-1,3-oxazol-4-yl]methyl]amino]oxan-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)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[[5-methyl-2-(1-methylpyrrol-2-yl)-4,5-dihydro-1,3-oxazol-4-yl]methyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
• PubChem CID: 134319487
• Molecular Formula: C47H82N4O13
• Molecular Weight: 911.19 g/mol
• Exact Mass: 910.59
• 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-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[[5-methyl-2-(1-methylpyrrol-2-yl)-4,5-dihydro-1,3-oxazol-4-yl]methyl]amino]oxan-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)CC3N=C(c4cccn4C)OC3C)[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/C47H82N4O13/c1-16-35-47(11,57)39(53)29(6)50(13)23-25(2)21-45(9,56)41(27(4)38(28(5)43(55)62-35)63-36-22-46(10,58-15)40(54)31(8)60-36)64-44-37(52)34(20-26(3)59-44)51(14)24-32-30(7)61-42(48-32)33-18-17-19-49(33)12/h17-19,25-32,34-41,44,52-54,56-57H,16,20-24H2,1-15H3/t25-,26-,27+,28-,29-,30?,31+,32?,34+,35-,36+,37-,38+,39-,40+,41-,44+,45-,46-,47-/m1/s1
• InChIKey: OSFDUFQIKJXKGK-SBODWACASA-N
• XLogP: 2.84
• TPSA: 206.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.19
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

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-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[[5-methyl-2-(1-methylpyrrol-2-yl)-4,5-dihydro-1,3-oxazol-4-yl]methyl]amino]oxan-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)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[[5-methyl-2-(1-methylpyrrol-2-yl)-4,5-dihydro-1,3-oxazol-4-yl]methyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one (CID 134319487) 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-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[[5-methyl-2-(1-methylpyrrol-2-yl)-4,5-dihydro-1,3-oxazol-4-yl]methyl]amino]oxan-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)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[[5-methyl-2-(1-methylpyrrol-2-yl)-4,5-dihydro-1,3-oxazol-4-yl]methyl]amino]oxan-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)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[[5-methyl-2-(1-methylpyrrol-2-yl)-4,5-dihydro-1,3-oxazol-4-yl]methyl]amino]oxan-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)CC3N=C(c4cccn4C)OC3C)[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)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[[5-methyl-2-(1-methylpyrrol-2-yl)-4,5-dihydro-1,3-oxazol-4-yl]methyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?

The InChIKey is OSFDUFQIKJXKGK-SBODWACASA-N. The full InChI is InChI=1S/C47H82N4O13/c1-16-35-47(11,57)39(53)29(6)50(13)23-25(2)21-45(9,56)41(27(4)38(28(5)43(55)62-35)63-36-22-46(10,58-15)40(54)31(8)60-36)64-44-37(52)34(20-26(3)59-44)51(14)24-32-30(7)61-42(48-32)33-18-17-19-49(33)12/h17-19,25-32,34-41,44,52-54,56-57H,16,20-24H2,1-15H3/t25-,26-,27+,28-,29-,30?,31+,32?,34+,35-,36+,37-,38+,39-,40+,41-,44+,45-,46-,47-/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-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[[5-methyl-2-(1-methylpyrrol-2-yl)-4,5-dihydro-1,3-oxazol-4-yl]methyl]amino]oxan-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)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[[5-methyl-2-(1-methylpyrrol-2-yl)-4,5-dihydro-1,3-oxazol-4-yl]methyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 911.19 g/mol, XLogP of 2.84, 10 rotatable bonds, 5 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-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[[5-methyl-2-(1-methylpyrrol-2-yl)-4,5-dihydro-1,3-oxazol-4-yl]methyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 134319487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).