(6S,9R,10S,11S,13S,16R,17R)-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13R,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10,12-tetrahydroxy-13-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,14-pentamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide

C61H101F2N3O17 — CID 58680709

About (6S,9R,10S,11S,13S,16R,17R)-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13R,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10,12-tetrahydroxy-13-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,14-pentamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide

(6S,9R,10S,11S,13S,16R,17R)-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13R,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10,12-tetrahydroxy-13-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,14-pentamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide (PubChem CID 58680709) has the molecular formula C61H101F2N3O17 and a molecular weight of 1186.48 g/mol. Its IUPAC name is (6S,9R,10S,11S,13S,16R,17R)-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13R,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10,12-tetrahydroxy-13-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,14-pentamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide.

Molecular Properties

• Compound Name: (6S,9R,10S,11S,13S,16R,17R)-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13R,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10,12-tetrahydroxy-13-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,14-pentamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide
• PubChem CID: 58680709
• Molecular Formula: C61H101F2N3O17
• Molecular Weight: 1186.48 g/mol
• Exact Mass: 1185.71
• IUPAC Name: (6S,9R,10S,11S,13S,16R,17R)-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13R,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10,12-tetrahydroxy-13-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,14-pentamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide
• 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](O)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)[C@@]2(O)[C@H](C)CC3C4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]32C)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C61H101F2N3O17/c1-16-44-59(13,76)49(71)35(7)66(22-18-21-64-54(74)61(77)32(4)23-38-39-26-41(62)40-25-37(67)19-20-55(40,9)60(39,63)43(68)28-56(38,61)10)30-31(3)27-57(11,75)51(83-53-46(69)42(65(14)17-2)24-33(5)79-53)47(70)48(34(6)52(73)81-44)82-45-29-58(12,78-15)50(72)36(8)80-45/h19-20,25,31-36,38-39,41-51,53,68-72,75-77H,16-18,21-24,26-30H2,1-15H3,(H,64,74)/t31-,32-,33-,34-,35-,36+,38?,39?,41+,42+,43+,44-,45+,46-,47+,48-,49-,50+,51-,53+,55+,56+,57-,58-,59-,60+,61+/m1/s1
• InChIKey: COONIAVYSHLGIO-SHQUSXPVSA-N
• XLogP: 3.19
• TPSA: 286.94 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1186.48
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,9R,10S,11S,13S,16R,17R)-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13R,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10,12-tetrahydroxy-13-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,14-pentamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide?

The IUPAC name of (6S,9R,10S,11S,13S,16R,17R)-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13R,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10,12-tetrahydroxy-13-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,14-pentamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide (CID 58680709) is (6S,9R,10S,11S,13S,16R,17R)-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13R,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10,12-tetrahydroxy-13-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,14-pentamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide.

What is the SMILES notation for (6S,9R,10S,11S,13S,16R,17R)-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13R,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10,12-tetrahydroxy-13-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,14-pentamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide?

The canonical SMILES for (6S,9R,10S,11S,13S,16R,17R)-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13R,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10,12-tetrahydroxy-13-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,14-pentamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide 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](O)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)[C@@]2(O)[C@H](C)CC3C4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]32C)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of (6S,9R,10S,11S,13S,16R,17R)-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13R,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10,12-tetrahydroxy-13-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,14-pentamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide?

The InChIKey is COONIAVYSHLGIO-SHQUSXPVSA-N. The full InChI is InChI=1S/C61H101F2N3O17/c1-16-44-59(13,76)49(71)35(7)66(22-18-21-64-54(74)61(77)32(4)23-38-39-26-41(62)40-25-37(67)19-20-55(40,9)60(39,63)43(68)28-56(38,61)10)30-31(3)27-57(11,75)51(83-53-46(69)42(65(14)17-2)24-33(5)79-53)47(70)48(34(6)52(73)81-44)82-45-29-58(12,78-15)50(72)36(8)80-45/h19-20,25,31-36,38-39,41-51,53,68-72,75-77H,16-18,21-24,26-30H2,1-15H3,(H,64,74)/t31-,32-,33-,34-,35-,36+,38?,39?,41+,42+,43+,44-,45+,46-,47+,48-,49-,50+,51-,53+,55+,56+,57-,58-,59-,60+,61+/m1/s1.

What are the key properties of (6S,9R,10S,11S,13S,16R,17R)-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13R,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10,12-tetrahydroxy-13-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,14-pentamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide?

(6S,9R,10S,11S,13S,16R,17R)-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13R,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10,12-tetrahydroxy-13-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,14-pentamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide has a molecular weight of 1186.48 g/mol, XLogP of 3.19, 13 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9R,10S,11S,13S,16R,17R)-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13R,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10,12-tetrahydroxy-13-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,14-pentamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide is sourced from PubChem (CID 58680709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).