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

C61H102FN3O16 — CID 59831347

IUPAC(9R,10S,11S,13S,16R,17R)-N-[3-[(2R,3S,4R,5R,10R,11R,12S,13S,14R)-11-[(2S,3R,4R,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,8,10-tetrahydroxy-13-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,12,14-pentamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide
SMILESCC[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@H](O)CC(C)(O)CN(CCCNC(=O)[C@@]2(O)[C@H](C)CC3C4CCC5=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
InChIInChI=1S/C61H102FN3O16/c1-17-46-59(13,74)50(69)37(7)65(24-18-23-63-54(72)61(75)32(2)25-42-41-20-19-39-27-40(66)21-22-56(39,10)60(41,62)45(68)29-57(42,61)11)31-55(9,73)28-44(67)49(81-53-34(4)43(64(14)15)26-33(3)77-53)35(5)48(36(6)52(71)79-46)80-47-30-58(12,76-16)51(70)38(8)78-47/h21-22,27,32-38,41-51,53,67-70,73-75H,17-20,23-26,28-31H2,1-16H3,(H,63,72)/t32-,33-,34-,35+,36-,37-,38-,41?,42?,43-,44-,45+,46-,47-,48+,49-,50-,51-,53+,55?,56+,57+,58+,59-,60+,61+/m1/s1
InChIKeyBLKXZSRKQOYYTM-WVWGHZTBSA-N
MW1152.49 g/mol
LogP4.13
Rot. Bonds12

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

(9R,10S,11S,13S,16R,17R)-N-[3-[(2R,3S,4R,5R,10R,11R,12S,13S,14R)-11-[(2S,3R,4R,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,8,10-tetrahydroxy-13-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,12,14-pentamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide (PubChem CID 59831347) has the molecular formula C61H102FN3O16 and a molecular weight of 1152.49 g/mol. Its IUPAC name is (9R,10S,11S,13S,16R,17R)-N-[3-[(2R,3S,4R,5R,10R,11R,12S,13S,14R)-11-[(2S,3R,4R,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,8,10-tetrahydroxy-13-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,12,14-pentamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-9-fluoro-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(9R,10S,11S,13S,16R,17R)-N-[3-[(2R,3S,4R,5R,10R,11R,12S,13S,14R)-11-[(2S,3R,4R,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,8,10-tetrahydroxy-13-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,12,14-pentamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide
PubChem CID59831347
Molecular FormulaC61H102FN3O16
Molecular Weight1152.49 g/mol
Exact Mass1151.72
IUPAC Name(9R,10S,11S,13S,16R,17R)-N-[3-[(2R,3S,4R,5R,10R,11R,12S,13S,14R)-11-[(2S,3R,4R,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,8,10-tetrahydroxy-13-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,12,14-pentamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide
SMILESCC[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@H](O)CC(C)(O)CN(CCCNC(=O)[C@@]2(O)[C@H](C)CC3C4CCC5=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
InChIInChI=1S/C61H102FN3O16/c1-17-46-59(13,74)50(69)37(7)65(24-18-23-63-54(72)61(75)32(2)25-42-41-20-19-39-27-40(66)21-22-56(39,10)60(41,62)45(68)29-57(42,61)11)31-55(9,73)28-44(67)49(81-53-34(4)43(64(14)15)26-33(3)77-53)35(5)48(36(6)52(71)79-46)80-47-30-58(12,76-16)51(70)38(8)78-47/h21-22,27,32-38,41-51,53,67-70,73-75H,17-20,23-26,28-31H2,1-16H3,(H,63,72)/t32-,33-,34-,35+,36-,37-,38-,41?,42?,43-,44-,45+,46-,47-,48+,49-,50-,51-,53+,55?,56+,57+,58+,59-,60+,61+/m1/s1
InChIKeyBLKXZSRKQOYYTM-WVWGHZTBSA-N
XLogP4.13
TPSA266.71 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001152.49
LogP ≤ 54.13
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (9R,10S,11S,13S,16R,17R)-N-[3-[(2R,3S,4R,5R,10R,11R,12S,13S,14R)-11-[(2S,3R,4R,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,8,10-tetrahydroxy-13-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,12,14-pentamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-9-fluoro-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 (9R,10S,11S,13S,16R,17R)-N-[3-[(2R,3S,4R,5R,10R,11R,12S,13S,14R)-11-[(2S,3R,4R,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,8,10-tetrahydroxy-13-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,12,14-pentamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide (CID 59831347) is (9R,10S,11S,13S,16R,17R)-N-[3-[(2R,3S,4R,5R,10R,11R,12S,13S,14R)-11-[(2S,3R,4R,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,8,10-tetrahydroxy-13-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,12,14-pentamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-9-fluoro-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 (9R,10S,11S,13S,16R,17R)-N-[3-[(2R,3S,4R,5R,10R,11R,12S,13S,14R)-11-[(2S,3R,4R,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,8,10-tetrahydroxy-13-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,12,14-pentamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-9-fluoro-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 (9R,10S,11S,13S,16R,17R)-N-[3-[(2R,3S,4R,5R,10R,11R,12S,13S,14R)-11-[(2S,3R,4R,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,8,10-tetrahydroxy-13-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,12,14-pentamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-9-fluoro-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](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H](N(C)C)[C@H]2C)[C@H](O)CC(C)(O)CN(CCCNC(=O)[C@@]2(O)[C@H](C)CC3C4CCC5=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,16R,17R)-N-[3-[(2R,3S,4R,5R,10R,11R,12S,13S,14R)-11-[(2S,3R,4R,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,8,10-tetrahydroxy-13-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,12,14-pentamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-9-fluoro-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 BLKXZSRKQOYYTM-WVWGHZTBSA-N. The full InChI is InChI=1S/C61H102FN3O16/c1-17-46-59(13,74)50(69)37(7)65(24-18-23-63-54(72)61(75)32(2)25-42-41-20-19-39-27-40(66)21-22-56(39,10)60(41,62)45(68)29-57(42,61)11)31-55(9,73)28-44(67)49(81-53-34(4)43(64(14)15)26-33(3)77-53)35(5)48(36(6)52(71)79-46)80-47-30-58(12,76-16)51(70)38(8)78-47/h21-22,27,32-38,41-51,53,67-70,73-75H,17-20,23-26,28-31H2,1-16H3,(H,63,72)/t32-,33-,34-,35+,36-,37-,38-,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 (9R,10S,11S,13S,16R,17R)-N-[3-[(2R,3S,4R,5R,10R,11R,12S,13S,14R)-11-[(2S,3R,4R,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,8,10-tetrahydroxy-13-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,12,14-pentamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide?
(9R,10S,11S,13S,16R,17R)-N-[3-[(2R,3S,4R,5R,10R,11R,12S,13S,14R)-11-[(2S,3R,4R,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,8,10-tetrahydroxy-13-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,12,14-pentamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-9-fluoro-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 1152.49 g/mol, XLogP of 4.13, 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,16R,17R)-N-[3-[(2R,3S,4R,5R,10R,11R,12S,13S,14R)-11-[(2S,3R,4R,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,8,10-tetrahydroxy-13-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,12,14-pentamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-9-fluoro-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 59831347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).