(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[1-[(1R)-3-fluoro-1-methoxy-1-(4-prop-2-enoxyphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(4R,5S)-5-hydroxy-4-methoxy-4-methyl-6-methylideneoxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one

C54H88FN5O12 — CID 143417940

About (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[1-[(1R)-3-fluoro-1-methoxy-1-(4-prop-2-enoxyphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(4R,5S)-5-hydroxy-4-methoxy-4-methyl-6-methylideneoxan-2-yl]-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-11-[(2S,4S,6R)-4-[2-[1-[(1R)-3-fluoro-1-methoxy-1-(4-prop-2-enoxyphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(4R,5S)-5-hydroxy-4-methoxy-4-methyl-6-methylideneoxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 143417940) has the molecular formula C54H88FN5O12 and a molecular weight of 1018.32 g/mol. Its IUPAC name is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[1-[(1R)-3-fluoro-1-methoxy-1-(4-prop-2-enoxyphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(4R,5S)-5-hydroxy-4-methoxy-4-methyl-6-methylideneoxan-2-yl]-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-11-[(2S,4S,6R)-4-[2-[1-[(1R)-3-fluoro-1-methoxy-1-(4-prop-2-enoxyphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(4R,5S)-5-hydroxy-4-methoxy-4-methyl-6-methylideneoxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
• PubChem CID: 143417940
• Molecular Formula: C54H88FN5O12
• Molecular Weight: 1018.32 g/mol
• Exact Mass: 1017.64
• IUPAC Name: (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[1-[(1R)-3-fluoro-1-methoxy-1-(4-prop-2-enoxyphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(4R,5S)-5-hydroxy-4-methoxy-4-methyl-6-methylideneoxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
• SMILES: C=CCOc1ccc([C@@H](OC)C(CF)n2cc(CCN(C)[C@@H]3C[C@H](O[C@@H]4[C@@H](C)[C@H](C5C[C@@](C)(OC)[C@@H](O)C(=C)O5)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)N(C)C[C@H](C)C[C@@]4(C)O)O[C@H](C)C3)nn2)cc1
• InChI: InChI=1S/C54H88FN5O12/c1-16-24-68-41-20-18-38(19-21-41)47(66-14)42(29-55)60-31-39(56-57-60)22-23-58(12)40-25-33(4)69-45(26-40)72-50-34(5)46(43-28-53(10,67-15)49(62)37(8)70-43)35(6)51(63)71-44(17-2)54(11,65)48(61)36(7)59(13)30-32(3)27-52(50,9)64/h16,18-21,31-36,40,42-50,61-62,64-65H,1,8,17,22-30H2,2-7,9-15H3/t32-,33-,34+,35-,36-,40+,42?,43?,44-,45+,46+,47-,48-,49+,50-,52-,53-,54-/m1/s1
• InChIKey: FKGZGAVJSAYHCC-YBXJFEAOSA-N
• XLogP: 6.00
• TPSA: 199.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1018.32
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[1-[(1R)-3-fluoro-1-methoxy-1-(4-prop-2-enoxyphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(4R,5S)-5-hydroxy-4-methoxy-4-methyl-6-methylideneoxan-2-yl]-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-11-[(2S,4S,6R)-4-[2-[1-[(1R)-3-fluoro-1-methoxy-1-(4-prop-2-enoxyphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(4R,5S)-5-hydroxy-4-methoxy-4-methyl-6-methylideneoxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one (CID 143417940) is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[1-[(1R)-3-fluoro-1-methoxy-1-(4-prop-2-enoxyphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(4R,5S)-5-hydroxy-4-methoxy-4-methyl-6-methylideneoxan-2-yl]-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-11-[(2S,4S,6R)-4-[2-[1-[(1R)-3-fluoro-1-methoxy-1-(4-prop-2-enoxyphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(4R,5S)-5-hydroxy-4-methoxy-4-methyl-6-methylideneoxan-2-yl]-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-11-[(2S,4S,6R)-4-[2-[1-[(1R)-3-fluoro-1-methoxy-1-(4-prop-2-enoxyphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(4R,5S)-5-hydroxy-4-methoxy-4-methyl-6-methylideneoxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one is C=CCOc1ccc([C@@H](OC)C(CF)n2cc(CCN(C)[C@@H]3C[C@H](O[C@@H]4[C@@H](C)[C@H](C5C[C@@](C)(OC)[C@@H](O)C(=C)O5)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)N(C)C[C@H](C)C[C@@]4(C)O)O[C@H](C)C3)nn2)cc1.

What is the InChIKey of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[1-[(1R)-3-fluoro-1-methoxy-1-(4-prop-2-enoxyphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(4R,5S)-5-hydroxy-4-methoxy-4-methyl-6-methylideneoxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?

The InChIKey is FKGZGAVJSAYHCC-YBXJFEAOSA-N. The full InChI is InChI=1S/C54H88FN5O12/c1-16-24-68-41-20-18-38(19-21-41)47(66-14)42(29-55)60-31-39(56-57-60)22-23-58(12)40-25-33(4)69-45(26-40)72-50-34(5)46(43-28-53(10,67-15)49(62)37(8)70-43)35(6)51(63)71-44(17-2)54(11,65)48(61)36(7)59(13)30-32(3)27-52(50,9)64/h16,18-21,31-36,40,42-50,61-62,64-65H,1,8,17,22-30H2,2-7,9-15H3/t32-,33-,34+,35-,36-,40+,42?,43?,44-,45+,46+,47-,48-,49+,50-,52-,53-,54-/m1/s1.

What are the key properties of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[1-[(1R)-3-fluoro-1-methoxy-1-(4-prop-2-enoxyphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(4R,5S)-5-hydroxy-4-methoxy-4-methyl-6-methylideneoxan-2-yl]-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-11-[(2S,4S,6R)-4-[2-[1-[(1R)-3-fluoro-1-methoxy-1-(4-prop-2-enoxyphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(4R,5S)-5-hydroxy-4-methoxy-4-methyl-6-methylideneoxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 1018.32 g/mol, XLogP of 6.00, 17 rotatable bonds, 4 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-11-[(2S,4S,6R)-4-[2-[1-[(1R)-3-fluoro-1-methoxy-1-(4-prop-2-enoxyphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(4R,5S)-5-hydroxy-4-methoxy-4-methyl-6-methylideneoxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 143417940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).