(6S,9R,10S,11S,13S,16R,17R)-N-[[2-[[1-[[1-[[2-[3-[13-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propylamino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamoyl]-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

C80H126F2N8O21 — CID 10374351

About (6S,9R,10S,11S,13S,16R,17R)-N-[[2-[[1-[[1-[[2-[3-[13-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propylamino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamoyl]-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-[[2-[[1-[[1-[[2-[3-[13-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propylamino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamoyl]-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 10374351) has the molecular formula C80H126F2N8O21 and a molecular weight of 1573.92 g/mol. Its IUPAC name is (6S,9R,10S,11S,13S,16R,17R)-N-[[2-[[1-[[1-[[2-[3-[13-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propylamino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamoyl]-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-[[2-[[1-[[1-[[2-[3-[13-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propylamino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamoyl]-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: 10374351
• Molecular Formula: C80H126F2N8O21
• Molecular Weight: 1573.92 g/mol
• Exact Mass: 1572.90
• IUPAC Name: (6S,9R,10S,11S,13S,16R,17R)-N-[[2-[[1-[[1-[[2-[3-[13-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propylamino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamoyl]-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: CCC1OC(=O)C(C)C(OC2CC(C)(O)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)CN(CCCNC(=O)CNC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)CNC(=O)NC(=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(C)C(O)C1(C)O
• InChI: InChI=1S/C80H126F2N8O21/c1-18-59-78(15,105)65(96)47(9)90(40-42(4)35-77(14,104)67(111-71-63(95)57(89(16)17)31-44(6)107-71)45(7)64(46(8)70(100)109-59)110-62-37-76(13,103)66(97)48(10)108-62)28-22-27-83-60(93)38-84-68(98)55(29-41(2)3)87-69(99)56(32-49-23-20-19-21-24-49)86-61(94)39-85-73(102)88-72(101)80(106)43(5)30-51-52-34-54(81)53-33-50(91)25-26-74(53,11)79(52,82)58(92)36-75(51,80)12/h19-21,23-26,33,41-48,51-52,54-59,62-67,71,92,95-97,103-106H,18,22,27-32,34-40H2,1-17H3,(H,83,93)(H,84,98)(H,86,94)(H,87,99)(H2,85,88,101,102)/t42?,43-,44?,45?,46?,47?,48?,51?,52?,54+,55?,56?,57?,58+,59?,62?,63?,64?,65?,66?,67?,71?,74+,75+,76?,77?,78?,79+,80+/m1/s1
• InChIKey: ISVGFSVTQXUEDP-ACHCJQCASA-N
• XLogP: 2.62
• TPSA: 423.21 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 23
• Rotatable Bonds: 23
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1573.92
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	23

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-[[2-[[1-[[1-[[2-[3-[13-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propylamino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamoyl]-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-[[2-[[1-[[1-[[2-[3-[13-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propylamino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamoyl]-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 10374351) is (6S,9R,10S,11S,13S,16R,17R)-N-[[2-[[1-[[1-[[2-[3-[13-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propylamino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamoyl]-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-[[2-[[1-[[1-[[2-[3-[13-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propylamino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamoyl]-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-[[2-[[1-[[1-[[2-[3-[13-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propylamino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamoyl]-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 CCC1OC(=O)C(C)C(OC2CC(C)(O)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)CN(CCCNC(=O)CNC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)CNC(=O)NC(=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(C)C(O)C1(C)O.

What is the InChIKey of (6S,9R,10S,11S,13S,16R,17R)-N-[[2-[[1-[[1-[[2-[3-[13-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propylamino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamoyl]-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 ISVGFSVTQXUEDP-ACHCJQCASA-N. The full InChI is InChI=1S/C80H126F2N8O21/c1-18-59-78(15,105)65(96)47(9)90(40-42(4)35-77(14,104)67(111-71-63(95)57(89(16)17)31-44(6)107-71)45(7)64(46(8)70(100)109-59)110-62-37-76(13,103)66(97)48(10)108-62)28-22-27-83-60(93)38-84-68(98)55(29-41(2)3)87-69(99)56(32-49-23-20-19-21-24-49)86-61(94)39-85-73(102)88-72(101)80(106)43(5)30-51-52-34-54(81)53-33-50(91)25-26-74(53,11)79(52,82)58(92)36-75(51,80)12/h19-21,23-26,33,41-48,51-52,54-59,62-67,71,92,95-97,103-106H,18,22,27-32,34-40H2,1-17H3,(H,83,93)(H,84,98)(H,86,94)(H,87,99)(H2,85,88,101,102)/t42?,43-,44?,45?,46?,47?,48?,51?,52?,54+,55?,56?,57?,58+,59?,62?,63?,64?,65?,66?,67?,71?,74+,75+,76?,77?,78?,79+,80+/m1/s1.

What are the key properties of (6S,9R,10S,11S,13S,16R,17R)-N-[[2-[[1-[[1-[[2-[3-[13-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propylamino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamoyl]-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-[[2-[[1-[[1-[[2-[3-[13-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propylamino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamoyl]-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 1573.92 g/mol, XLogP of 2.62, 23 rotatable bonds, 14 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9R,10S,11S,13S,16R,17R)-N-[[2-[[1-[[1-[[2-[3-[13-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propylamino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamoyl]-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 10374351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).