(9R,10S,11S,13S,16S,17R)-9-chloro-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]-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide

C60H100ClN3O15 — CID 10148485

About (9R,10S,11S,13S,16S,17R)-9-chloro-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]-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,16S,17R)-9-chloro-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]-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide (PubChem CID 10148485) has the molecular formula C60H100ClN3O15 and a molecular weight of 1138.92 g/mol. Its IUPAC name is (9R,10S,11S,13S,16S,17R)-9-chloro-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]-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,16S,17R)-9-chloro-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]-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide
• PubChem CID: 10148485
• Molecular Formula: C60H100ClN3O15
• Molecular Weight: 1138.92 g/mol
• Exact Mass: 1137.68
• IUPAC Name: (9R,10S,11S,13S,16S,17R)-9-chloro-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]-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)CC3C4CCC5=CC(=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/C60H100ClN3O15/c1-16-45-58(12,72)49(68)36(5)64(26-18-24-62-53(71)60(73)33(2)27-41-40-20-19-38-29-39(65)21-23-55(38,9)59(40,61)44(66)31-56(41,60)10)25-17-22-54(7,8)46(79-52-48(67)42(63(13)14)28-34(3)75-52)30-43(35(4)51(70)78-45)77-47-32-57(11,74-15)50(69)37(6)76-47/h21,23,29,33-37,40-50,52,66-69,72-73H,16-20,22,24-28,30-32H2,1-15H3,(H,62,71)/t33-,34-,35+,36+,37+,40?,41?,42-,43-,44-,45+,46+,47+,48?,49-,50+,52+,55-,56-,57-,58-,59-,60-/m0/s1
• InChIKey: JYJWBUXBRSIXND-COUABIFPSA-N
• XLogP: 5.18
• TPSA: 246.48 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1138.92
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (9R,10S,11S,13S,16S,17R)-9-chloro-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]-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,16S,17R)-9-chloro-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]-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide (CID 10148485) is (9R,10S,11S,13S,16S,17R)-9-chloro-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]-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,16S,17R)-9-chloro-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]-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,16S,17R)-9-chloro-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]-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)CC3C4CCC5=CC(=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,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]-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 JYJWBUXBRSIXND-COUABIFPSA-N. The full InChI is InChI=1S/C60H100ClN3O15/c1-16-45-58(12,72)49(68)36(5)64(26-18-24-62-53(71)60(73)33(2)27-41-40-20-19-38-29-39(65)21-23-55(38,9)59(40,61)44(66)31-56(41,60)10)25-17-22-54(7,8)46(79-52-48(67)42(63(13)14)28-34(3)75-52)30-43(35(4)51(70)78-45)77-47-32-57(11,74-15)50(69)37(6)76-47/h21,23,29,33-37,40-50,52,66-69,72-73H,16-20,22,24-28,30-32H2,1-15H3,(H,62,71)/t33-,34-,35+,36+,37+,40?,41?,42-,43-,44-,45+,46+,47+,48?,49-,50+,52+,55-,56-,57-,58-,59-,60-/m0/s1.

What are the key properties of (9R,10S,11S,13S,16S,17R)-9-chloro-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]-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,16S,17R)-9-chloro-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]-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 1138.92 g/mol, XLogP of 5.18, 12 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (9R,10S,11S,13S,16S,17R)-9-chloro-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]-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 10148485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).