(9R,10S,11S,13S,17R)-N-[3-[(1R,4R,5R,6S,7R,10R,11S,12S,13R,14R)-13-[(2S,3R,4R,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-7-ethyl-1,5,6,14-tetrahydroxy-11-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-4,6,10,12-tetramethyl-9-oxo-8-oxa-3-azabicyclo[12.1.0]pentadecan-3-yl]propyl]-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide

C59H96FN3O16 — CID 89225863

About (9R,10S,11S,13S,17R)-N-[3-[(1R,4R,5R,6S,7R,10R,11S,12S,13R,14R)-13-[(2S,3R,4R,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-7-ethyl-1,5,6,14-tetrahydroxy-11-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-4,6,10,12-tetramethyl-9-oxo-8-oxa-3-azabicyclo[12.1.0]pentadecan-3-yl]propyl]-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide

(9R,10S,11S,13S,17R)-N-[3-[(1R,4R,5R,6S,7R,10R,11S,12S,13R,14R)-13-[(2S,3R,4R,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-7-ethyl-1,5,6,14-tetrahydroxy-11-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-4,6,10,12-tetramethyl-9-oxo-8-oxa-3-azabicyclo[12.1.0]pentadecan-3-yl]propyl]-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide (PubChem CID 89225863) has the molecular formula C59H96FN3O16 and a molecular weight of 1122.42 g/mol. Its IUPAC name is (9R,10S,11S,13S,17R)-N-[3-[(1R,4R,5R,6S,7R,10R,11S,12S,13R,14R)-13-[(2S,3R,4R,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-7-ethyl-1,5,6,14-tetrahydroxy-11-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-4,6,10,12-tetramethyl-9-oxo-8-oxa-3-azabicyclo[12.1.0]pentadecan-3-yl]propyl]-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide.

Molecular Properties

• Compound Name: (9R,10S,11S,13S,17R)-N-[3-[(1R,4R,5R,6S,7R,10R,11S,12S,13R,14R)-13-[(2S,3R,4R,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-7-ethyl-1,5,6,14-tetrahydroxy-11-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-4,6,10,12-tetramethyl-9-oxo-8-oxa-3-azabicyclo[12.1.0]pentadecan-3-yl]propyl]-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide
• PubChem CID: 89225863
• Molecular Formula: C59H96FN3O16
• Molecular Weight: 1122.42 g/mol
• Exact Mass: 1121.68
• IUPAC Name: (9R,10S,11S,13S,17R)-N-[3-[(1R,4R,5R,6S,7R,10R,11S,12S,13R,14R)-13-[(2S,3R,4R,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-7-ethyl-1,5,6,14-tetrahydroxy-11-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-4,6,10,12-tetramethyl-9-oxo-8-oxa-3-azabicyclo[12.1.0]pentadecan-3-yl]propyl]-9-fluoro-11,17-dihydroxy-10,13-dimethyl-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](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H](N(C)C)[C@H]2C)[C@]2(O)C[C@@]2(O)CN(CCCNC(=O)[C@@]2(O)CCC3C4CCC5=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/C59H96FN3O16/c1-15-43-55(11,70)46(66)35(6)63(24-16-23-61-51(69)57(72)22-20-39-40-18-17-37-26-38(64)19-21-52(37,8)59(40,60)42(65)27-53(39,57)9)30-56(71)29-58(56,73)48(79-50-32(3)41(62(12)13)25-31(2)75-50)33(4)45(34(5)49(68)77-43)78-44-28-54(10,74-14)47(67)36(7)76-44/h19,21,26,31-36,39-48,50,65-67,70-73H,15-18,20,22-25,27-30H2,1-14H3,(H,61,69)/t31-,32-,33+,34-,35-,36-,39?,40?,41-,42+,43-,44-,45+,46-,47-,48-,50+,52+,53+,54+,55-,56-,57+,58-,59+/m1/s1
• InChIKey: IPAUKZHULNONCX-AYOMHAQGSA-N
• XLogP: 3.24
• TPSA: 266.71 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1122.42
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (9R,10S,11S,13S,17R)-N-[3-[(1R,4R,5R,6S,7R,10R,11S,12S,13R,14R)-13-[(2S,3R,4R,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-7-ethyl-1,5,6,14-tetrahydroxy-11-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-4,6,10,12-tetramethyl-9-oxo-8-oxa-3-azabicyclo[12.1.0]pentadecan-3-yl]propyl]-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide?

The IUPAC name of (9R,10S,11S,13S,17R)-N-[3-[(1R,4R,5R,6S,7R,10R,11S,12S,13R,14R)-13-[(2S,3R,4R,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-7-ethyl-1,5,6,14-tetrahydroxy-11-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-4,6,10,12-tetramethyl-9-oxo-8-oxa-3-azabicyclo[12.1.0]pentadecan-3-yl]propyl]-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide (CID 89225863) is (9R,10S,11S,13S,17R)-N-[3-[(1R,4R,5R,6S,7R,10R,11S,12S,13R,14R)-13-[(2S,3R,4R,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-7-ethyl-1,5,6,14-tetrahydroxy-11-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-4,6,10,12-tetramethyl-9-oxo-8-oxa-3-azabicyclo[12.1.0]pentadecan-3-yl]propyl]-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide.

What is the SMILES notation for (9R,10S,11S,13S,17R)-N-[3-[(1R,4R,5R,6S,7R,10R,11S,12S,13R,14R)-13-[(2S,3R,4R,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-7-ethyl-1,5,6,14-tetrahydroxy-11-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-4,6,10,12-tetramethyl-9-oxo-8-oxa-3-azabicyclo[12.1.0]pentadecan-3-yl]propyl]-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide?

The canonical SMILES for (9R,10S,11S,13S,17R)-N-[3-[(1R,4R,5R,6S,7R,10R,11S,12S,13R,14R)-13-[(2S,3R,4R,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-7-ethyl-1,5,6,14-tetrahydroxy-11-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-4,6,10,12-tetramethyl-9-oxo-8-oxa-3-azabicyclo[12.1.0]pentadecan-3-yl]propyl]-9-fluoro-11,17-dihydroxy-10,13-dimethyl-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](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H](N(C)C)[C@H]2C)[C@]2(O)C[C@@]2(O)CN(CCCNC(=O)[C@@]2(O)CCC3C4CCC5=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 (9R,10S,11S,13S,17R)-N-[3-[(1R,4R,5R,6S,7R,10R,11S,12S,13R,14R)-13-[(2S,3R,4R,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-7-ethyl-1,5,6,14-tetrahydroxy-11-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-4,6,10,12-tetramethyl-9-oxo-8-oxa-3-azabicyclo[12.1.0]pentadecan-3-yl]propyl]-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide?

The InChIKey is IPAUKZHULNONCX-AYOMHAQGSA-N. The full InChI is InChI=1S/C59H96FN3O16/c1-15-43-55(11,70)46(66)35(6)63(24-16-23-61-51(69)57(72)22-20-39-40-18-17-37-26-38(64)19-21-52(37,8)59(40,60)42(65)27-53(39,57)9)30-56(71)29-58(56,73)48(79-50-32(3)41(62(12)13)25-31(2)75-50)33(4)45(34(5)49(68)77-43)78-44-28-54(10,74-14)47(67)36(7)76-44/h19,21,26,31-36,39-48,50,65-67,70-73H,15-18,20,22-25,27-30H2,1-14H3,(H,61,69)/t31-,32-,33+,34-,35-,36-,39?,40?,41-,42+,43-,44-,45+,46-,47-,48-,50+,52+,53+,54+,55-,56-,57+,58-,59+/m1/s1.

What are the key properties of (9R,10S,11S,13S,17R)-N-[3-[(1R,4R,5R,6S,7R,10R,11S,12S,13R,14R)-13-[(2S,3R,4R,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-7-ethyl-1,5,6,14-tetrahydroxy-11-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-4,6,10,12-tetramethyl-9-oxo-8-oxa-3-azabicyclo[12.1.0]pentadecan-3-yl]propyl]-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide?

(9R,10S,11S,13S,17R)-N-[3-[(1R,4R,5R,6S,7R,10R,11S,12S,13R,14R)-13-[(2S,3R,4R,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-7-ethyl-1,5,6,14-tetrahydroxy-11-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-4,6,10,12-tetramethyl-9-oxo-8-oxa-3-azabicyclo[12.1.0]pentadecan-3-yl]propyl]-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide has a molecular weight of 1122.42 g/mol, XLogP of 3.24, 12 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (9R,10S,11S,13S,17R)-N-[3-[(1R,4R,5R,6S,7R,10R,11S,12S,13R,14R)-13-[(2S,3R,4R,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-7-ethyl-1,5,6,14-tetrahydroxy-11-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-4,6,10,12-tetramethyl-9-oxo-8-oxa-3-azabicyclo[12.1.0]pentadecan-3-yl]propyl]-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide is sourced from PubChem (CID 89225863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).