(6S,9R,10S,11S,13S,16R,17R)-N-[3-[(2R,3R,4S,5R,11R,13S,14R)-11-[(2R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,10,10,14-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

C60H99F2N3O15 — CID 10307301

About (6S,9R,10S,11S,13S,16R,17R)-N-[3-[(2R,3R,4S,5R,11R,13S,14R)-11-[(2R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,10,10,14-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,3R,4S,5R,11R,13S,14R)-11-[(2R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,10,10,14-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 10307301) has the molecular formula C60H99F2N3O15 and a molecular weight of 1140.45 g/mol. Its IUPAC name is (6S,9R,10S,11S,13S,16R,17R)-N-[3-[(2R,3R,4S,5R,11R,13S,14R)-11-[(2R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,10,10,14-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,3R,4S,5R,11R,13S,14R)-11-[(2R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,10,10,14-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: 10307301
• Molecular Formula: C60H99F2N3O15
• Molecular Weight: 1140.45 g/mol
• Exact Mass: 1139.70
• IUPAC Name: (6S,9R,10S,11S,13S,16R,17R)-N-[3-[(2R,3R,4S,5R,11R,13S,14R)-11-[(2R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,10,10,14-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[C@@H](O[C@H]2O[C@@H](C)C[C@H](N(C)C)C2O)C(C)(C)CCCN(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/C60H99F2N3O15/c1-16-45-58(12,73)49(69)35(5)65(24-18-22-63-53(72)60(74)32(2)25-38-39-28-41(61)40-27-37(66)19-21-55(40,9)59(39,62)44(67)30-56(38,60)10)23-17-20-54(7,8)46(80-52-48(68)42(64(13)14)26-33(3)76-52)29-43(34(4)51(71)79-45)78-47-31-57(11,75-15)50(70)36(6)77-47/h19,21,27,32-36,38-39,41-50,52,67-70,73-74H,16-18,20,22-26,28-31H2,1-15H3,(H,63,72)/t32-,33+,34-,35-,36-,38?,39?,41+,42+,43+,44+,45-,46-,47-,48?,49+,50-,52-,55+,56+,57+,58+,59+,60+/m1/s1
• InChIKey: WGYKWTHCEWOLKZ-WHKXOSLTSA-N
• XLogP: 4.86
• TPSA: 246.48 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1140.45
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

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,3R,4S,5R,11R,13S,14R)-11-[(2R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,10,10,14-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,3R,4S,5R,11R,13S,14R)-11-[(2R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,10,10,14-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 10307301) is (6S,9R,10S,11S,13S,16R,17R)-N-[3-[(2R,3R,4S,5R,11R,13S,14R)-11-[(2R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,10,10,14-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,3R,4S,5R,11R,13S,14R)-11-[(2R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,10,10,14-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,3R,4S,5R,11R,13S,14R)-11-[(2R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,10,10,14-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[C@@H](O[C@H]2O[C@@H](C)C[C@H](N(C)C)C2O)C(C)(C)CCCN(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,3R,4S,5R,11R,13S,14R)-11-[(2R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,10,10,14-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 WGYKWTHCEWOLKZ-WHKXOSLTSA-N. The full InChI is InChI=1S/C60H99F2N3O15/c1-16-45-58(12,73)49(69)35(5)65(24-18-22-63-53(72)60(74)32(2)25-38-39-28-41(61)40-27-37(66)19-21-55(40,9)59(39,62)44(67)30-56(38,60)10)23-17-20-54(7,8)46(80-52-48(68)42(64(13)14)26-33(3)76-52)29-43(34(4)51(71)79-45)78-47-31-57(11,75-15)50(70)36(6)77-47/h19,21,27,32-36,38-39,41-50,52,67-70,73-74H,16-18,20,22-26,28-31H2,1-15H3,(H,63,72)/t32-,33+,34-,35-,36-,38?,39?,41+,42+,43+,44+,45-,46-,47-,48?,49+,50-,52-,55+,56+,57+,58+,59+,60+/m1/s1.

What are the key properties of (6S,9R,10S,11S,13S,16R,17R)-N-[3-[(2R,3R,4S,5R,11R,13S,14R)-11-[(2R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,10,10,14-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,3R,4S,5R,11R,13S,14R)-11-[(2R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,10,10,14-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 1140.45 g/mol, XLogP of 4.86, 12 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9R,10S,11S,13S,16R,17R)-N-[3-[(2R,3R,4S,5R,11R,13S,14R)-11-[(2R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,10,10,14-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 10307301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).