(6S,9R,10S,11S,13S,16R,17R)-N-[3-[(2S,3S,4R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12R,13S,14R)-11-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-3-hydroxy-4-methoxy-2,4-dimethyloxan-3-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

C61H99F2N3O17 — CID 23281708

About (6S,9R,10S,11S,13S,16R,17R)-N-[3-[(2S,3S,4R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12R,13S,14R)-11-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-3-hydroxy-4-methoxy-2,4-dimethyloxan-3-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-[(2S,3S,4R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12R,13S,14R)-11-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-3-hydroxy-4-methoxy-2,4-dimethyloxan-3-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 23281708) has the molecular formula C61H99F2N3O17 and a molecular weight of 1184.46 g/mol. Its IUPAC name is (6S,9R,10S,11S,13S,16R,17R)-N-[3-[(2S,3S,4R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12R,13S,14R)-11-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-3-hydroxy-4-methoxy-2,4-dimethyloxan-3-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-[(2S,3S,4R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12R,13S,14R)-11-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-3-hydroxy-4-methoxy-2,4-dimethyloxan-3-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: 23281708
• Molecular Formula: C61H99F2N3O17
• Molecular Weight: 1184.46 g/mol
• Exact Mass: 1183.69
• IUPAC Name: (6S,9R,10S,11S,13S,16R,17R)-N-[3-[(2S,3S,4R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12R,13S,14R)-11-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-3-hydroxy-4-methoxy-2,4-dimethyloxan-3-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](OC2C[C@@](C)(OC)[C@](O)(CCCNC(=O)[C@@]3(O)[C@H](C)CC4C5C[C@H](F)C6=CC(=O)C=C[C@]6(C)[C@@]5(F)[C@@H](O)C[C@@]43C)[C@H](C)O2)[C@@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)N[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C61H99F2N3O17/c1-17-44-58(13,75)48(70)35(7)65-50(71)30(2)27-56(11,74)49(83-52-46(69)42(66(14)15)24-32(4)79-52)33(5)47(34(6)51(72)81-44)82-45-29-57(12,78-16)59(76,36(8)80-45)20-18-22-64-53(73)61(77)31(3)23-38-39-26-41(62)40-25-37(67)19-21-54(40,9)60(39,63)43(68)28-55(38,61)10/h19,21,25,30-36,38-39,41-49,52,68-70,74-77H,17-18,20,22-24,26-29H2,1-16H3,(H,64,73)(H,65,71)/t30-,31-,32-,33-,34-,35-,36+,38?,39?,41+,42+,43+,44-,45?,46-,47+,48-,49-,52?,54+,55+,56-,57-,58-,59+,60+,61+/m1/s1
• InChIKey: WRXRUQNDXJVOQO-QDJOBDOJSA-N
• XLogP: 3.65
• TPSA: 292.57 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1184.46
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	9
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 (6S,9R,10S,11S,13S,16R,17R)-N-[3-[(2S,3S,4R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12R,13S,14R)-11-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-3-hydroxy-4-methoxy-2,4-dimethyloxan-3-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-[(2S,3S,4R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12R,13S,14R)-11-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-3-hydroxy-4-methoxy-2,4-dimethyloxan-3-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 23281708) is (6S,9R,10S,11S,13S,16R,17R)-N-[3-[(2S,3S,4R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12R,13S,14R)-11-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-3-hydroxy-4-methoxy-2,4-dimethyloxan-3-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-[(2S,3S,4R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12R,13S,14R)-11-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-3-hydroxy-4-methoxy-2,4-dimethyloxan-3-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-[(2S,3S,4R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12R,13S,14R)-11-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-3-hydroxy-4-methoxy-2,4-dimethyloxan-3-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](OC2C[C@@](C)(OC)[C@](O)(CCCNC(=O)[C@@]3(O)[C@H](C)CC4C5C[C@H](F)C6=CC(=O)C=C[C@]6(C)[C@@]5(F)[C@@H](O)C[C@@]43C)[C@H](C)O2)[C@@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)N[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of (6S,9R,10S,11S,13S,16R,17R)-N-[3-[(2S,3S,4R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12R,13S,14R)-11-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-3-hydroxy-4-methoxy-2,4-dimethyloxan-3-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 WRXRUQNDXJVOQO-QDJOBDOJSA-N. The full InChI is InChI=1S/C61H99F2N3O17/c1-17-44-58(13,75)48(70)35(7)65-50(71)30(2)27-56(11,74)49(83-52-46(69)42(66(14)15)24-32(4)79-52)33(5)47(34(6)51(72)81-44)82-45-29-57(12,78-16)59(76,36(8)80-45)20-18-22-64-53(73)61(77)31(3)23-38-39-26-41(62)40-25-37(67)19-21-54(40,9)60(39,63)43(68)28-55(38,61)10/h19,21,25,30-36,38-39,41-49,52,68-70,74-77H,17-18,20,22-24,26-29H2,1-16H3,(H,64,73)(H,65,71)/t30-,31-,32-,33-,34-,35-,36+,38?,39?,41+,42+,43+,44-,45?,46-,47+,48-,49-,52?,54+,55+,56-,57-,58-,59+,60+,61+/m1/s1.

What are the key properties of (6S,9R,10S,11S,13S,16R,17R)-N-[3-[(2S,3S,4R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12R,13S,14R)-11-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-3-hydroxy-4-methoxy-2,4-dimethyloxan-3-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-[(2S,3S,4R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12R,13S,14R)-11-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-3-hydroxy-4-methoxy-2,4-dimethyloxan-3-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 1184.46 g/mol, XLogP of 3.65, 12 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9R,10S,11S,13S,16R,17R)-N-[3-[(2S,3S,4R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12R,13S,14R)-11-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-3-hydroxy-4-methoxy-2,4-dimethyloxan-3-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 23281708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).