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

C61H102ClN3O16 — CID 123151708

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

(9R,10S,11S,13S,16S,17R)-9-chloro-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S)-11-[(2S,3R,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2S,4S,5R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide (PubChem CID 123151708) has the molecular formula C61H102ClN3O16 and a molecular weight of 1168.94 g/mol. Its IUPAC name is (9R,10S,11S,13S,16S,17R)-9-chloro-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S)-11-[(2S,3R,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2S,4S,5R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide.

Molecular Properties

• Compound Name: (9R,10S,11S,13S,16S,17R)-9-chloro-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S)-11-[(2S,3R,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2S,4S,5R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide
• PubChem CID: 123151708
• Molecular Formula: C61H102ClN3O16
• Molecular Weight: 1168.94 g/mol
• Exact Mass: 1167.69
• IUPAC Name: (9R,10S,11S,13S,16S,17R)-9-chloro-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S)-11-[(2S,3R,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2S,4S,5R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide
• SMILES: CC[C@H]1OC(=O)C(C)[C@@H](O[C@@H]2C[C@](C)(OC)[C@H](O)C(C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)[C@@]2(O)[C@@H](C)CC3C4CC=C5CC(=O)C=C[C@]5(C)[C@@]4(Cl)[C@@H](O)C[C@@]32C)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C61H102ClN3O16/c1-17-45-59(13,74)49(69)37(7)65(24-18-23-63-54(72)61(75)33(3)25-42-41-20-19-39-27-40(66)21-22-55(39,9)60(41,62)44(67)29-56(42,61)10)31-32(2)28-57(11,73)51(81-53-47(68)43(64(14)15)26-34(4)77-53)35(5)48(36(6)52(71)79-45)80-46-30-58(12,76-16)50(70)38(8)78-46/h19,21-22,32-38,41-51,53,67-70,73-75H,17-18,20,23-31H2,1-16H3,(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
• InChIKey: BGJGWESZPQKFRB-WWGJADKHSA-N
• XLogP: 4.39
• TPSA: 266.71 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1168.94
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (9R,10S,11S,13S,16S,17R)-9-chloro-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S)-11-[(2S,3R,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2S,4S,5R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide?

The IUPAC name of (9R,10S,11S,13S,16S,17R)-9-chloro-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S)-11-[(2S,3R,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2S,4S,5R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide (CID 123151708) is (9R,10S,11S,13S,16S,17R)-9-chloro-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S)-11-[(2S,3R,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2S,4S,5R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide.

What is the SMILES notation for (9R,10S,11S,13S,16S,17R)-9-chloro-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S)-11-[(2S,3R,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2S,4S,5R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide?

The canonical SMILES for (9R,10S,11S,13S,16S,17R)-9-chloro-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S)-11-[(2S,3R,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2S,4S,5R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide is CC[C@H]1OC(=O)C(C)[C@@H](O[C@@H]2C[C@](C)(OC)[C@H](O)C(C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)[C@@]2(O)[C@@H](C)CC3C4CC=C5CC(=O)C=C[C@]5(C)[C@@]4(Cl)[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,16S,17R)-9-chloro-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S)-11-[(2S,3R,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2S,4S,5R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide?

The InChIKey is BGJGWESZPQKFRB-WWGJADKHSA-N. The full InChI is InChI=1S/C61H102ClN3O16/c1-17-45-59(13,74)49(69)37(7)65(24-18-23-63-54(72)61(75)33(3)25-42-41-20-19-39-27-40(66)21-22-55(39,9)60(41,62)44(67)29-56(42,61)10)31-32(2)28-57(11,73)51(81-53-47(68)43(64(14)15)26-34(4)77-53)35(5)48(36(6)52(71)79-45)80-46-30-58(12,76-16)50(70)38(8)78-46/h19,21-22,32-38,41-51,53,67-70,73-75H,17-18,20,23-31H2,1-16H3,(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,16S,17R)-9-chloro-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S)-11-[(2S,3R,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2S,4S,5R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide?

(9R,10S,11S,13S,16S,17R)-9-chloro-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S)-11-[(2S,3R,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2S,4S,5R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide has a molecular weight of 1168.94 g/mol, XLogP of 4.39, 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,16S,17R)-9-chloro-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S)-11-[(2S,3R,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2S,4S,5R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide is sourced from PubChem (CID 123151708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).