(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[(4-methoxyphenyl)methyl-methylamino]-6-methyloxan-2-yl]oxy-13-[[(3S,4R,6R,8S)-4-methoxy-4,8-dimethyl-1,7-dioxaspiro[2.5]octan-6-yl]oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one

C45H76N2O13 — CID 159122152

About (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[(4-methoxyphenyl)methyl-methylamino]-6-methyloxan-2-yl]oxy-13-[[(3S,4R,6R,8S)-4-methoxy-4,8-dimethyl-1,7-dioxaspiro[2.5]octan-6-yl]oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one

(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[(4-methoxyphenyl)methyl-methylamino]-6-methyloxan-2-yl]oxy-13-[[(3S,4R,6R,8S)-4-methoxy-4,8-dimethyl-1,7-dioxaspiro[2.5]octan-6-yl]oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 159122152) has the molecular formula C45H76N2O13 and a molecular weight of 853.10 g/mol. Its IUPAC name is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[(4-methoxyphenyl)methyl-methylamino]-6-methyloxan-2-yl]oxy-13-[[(3S,4R,6R,8S)-4-methoxy-4,8-dimethyl-1,7-dioxaspiro[2.5]octan-6-yl]oxy]-3,5,8,10,12,14-hexamethyl-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-11-[(2S,3R,4S,6R)-3-hydroxy-4-[(4-methoxyphenyl)methyl-methylamino]-6-methyloxan-2-yl]oxy-13-[[(3S,4R,6R,8S)-4-methoxy-4,8-dimethyl-1,7-dioxaspiro[2.5]octan-6-yl]oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
• PubChem CID: 159122152
• Molecular Formula: C45H76N2O13
• Molecular Weight: 853.10 g/mol
• Exact Mass: 852.53
• IUPAC Name: (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[(4-methoxyphenyl)methyl-methylamino]-6-methyloxan-2-yl]oxy-13-[[(3S,4R,6R,8S)-4-methoxy-4,8-dimethyl-1,7-dioxaspiro[2.5]octan-6-yl]oxy]-3,5,8,10,12,14-hexamethyl-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@]3(CO3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(OC)cc3)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C45H76N2O13/c1-14-34-44(10,52)38(49)29(6)46-22-25(2)20-42(8,51)39(60-41-36(48)33(19-26(3)56-41)47(11)23-31-15-17-32(53-12)18-16-31)27(4)37(28(5)40(50)58-34)59-35-21-43(9,54-13)45(24-55-45)30(7)57-35/h15-18,25-30,33-39,41,46,48-49,51-52H,14,19-24H2,1-13H3/t25-,26-,27+,28-,29-,30+,33+,34-,35+,36-,37+,38-,39-,41+,42-,43-,44-,45+/m1/s1
• InChIKey: GMVLUHLSQPGMLK-WZTFXGLVSA-N
• XLogP: 3.55
• TPSA: 190.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.10
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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-11-[(2S,3R,4S,6R)-3-hydroxy-4-[(4-methoxyphenyl)methyl-methylamino]-6-methyloxan-2-yl]oxy-13-[[(3S,4R,6R,8S)-4-methoxy-4,8-dimethyl-1,7-dioxaspiro[2.5]octan-6-yl]oxy]-3,5,8,10,12,14-hexamethyl-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-11-[(2S,3R,4S,6R)-3-hydroxy-4-[(4-methoxyphenyl)methyl-methylamino]-6-methyloxan-2-yl]oxy-13-[[(3S,4R,6R,8S)-4-methoxy-4,8-dimethyl-1,7-dioxaspiro[2.5]octan-6-yl]oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one (CID 159122152) is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[(4-methoxyphenyl)methyl-methylamino]-6-methyloxan-2-yl]oxy-13-[[(3S,4R,6R,8S)-4-methoxy-4,8-dimethyl-1,7-dioxaspiro[2.5]octan-6-yl]oxy]-3,5,8,10,12,14-hexamethyl-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-11-[(2S,3R,4S,6R)-3-hydroxy-4-[(4-methoxyphenyl)methyl-methylamino]-6-methyloxan-2-yl]oxy-13-[[(3S,4R,6R,8S)-4-methoxy-4,8-dimethyl-1,7-dioxaspiro[2.5]octan-6-yl]oxy]-3,5,8,10,12,14-hexamethyl-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-11-[(2S,3R,4S,6R)-3-hydroxy-4-[(4-methoxyphenyl)methyl-methylamino]-6-methyloxan-2-yl]oxy-13-[[(3S,4R,6R,8S)-4-methoxy-4,8-dimethyl-1,7-dioxaspiro[2.5]octan-6-yl]oxy]-3,5,8,10,12,14-hexamethyl-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@]3(CO3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(OC)cc3)[C@H]2O)[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-11-[(2S,3R,4S,6R)-3-hydroxy-4-[(4-methoxyphenyl)methyl-methylamino]-6-methyloxan-2-yl]oxy-13-[[(3S,4R,6R,8S)-4-methoxy-4,8-dimethyl-1,7-dioxaspiro[2.5]octan-6-yl]oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one?

The InChIKey is GMVLUHLSQPGMLK-WZTFXGLVSA-N. The full InChI is InChI=1S/C45H76N2O13/c1-14-34-44(10,52)38(49)29(6)46-22-25(2)20-42(8,51)39(60-41-36(48)33(19-26(3)56-41)47(11)23-31-15-17-32(53-12)18-16-31)27(4)37(28(5)40(50)58-34)59-35-21-43(9,54-13)45(24-55-45)30(7)57-35/h15-18,25-30,33-39,41,46,48-49,51-52H,14,19-24H2,1-13H3/t25-,26-,27+,28-,29-,30+,33+,34-,35+,36-,37+,38-,39-,41+,42-,43-,44-,45+/m1/s1.

What are the key properties of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[(4-methoxyphenyl)methyl-methylamino]-6-methyloxan-2-yl]oxy-13-[[(3S,4R,6R,8S)-4-methoxy-4,8-dimethyl-1,7-dioxaspiro[2.5]octan-6-yl]oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one?

(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[(4-methoxyphenyl)methyl-methylamino]-6-methyloxan-2-yl]oxy-13-[[(3S,4R,6R,8S)-4-methoxy-4,8-dimethyl-1,7-dioxaspiro[2.5]octan-6-yl]oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 853.10 g/mol, XLogP of 3.55, 10 rotatable bonds, 5 hydrogen bond donors, and 15 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-11-[(2S,3R,4S,6R)-3-hydroxy-4-[(4-methoxyphenyl)methyl-methylamino]-6-methyloxan-2-yl]oxy-13-[[(3S,4R,6R,8S)-4-methoxy-4,8-dimethyl-1,7-dioxaspiro[2.5]octan-6-yl]oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 159122152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).