(1S,2S,4S,7R,10S,18R,21S,23S,24S,27R,28R,33S,36S,38S)-4-benzyl-38-hydroxy-16-[[(1S,3S,4R,5R,8S,10R,11R)-5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl]methyl]-24,35,35-trimethyl-15,19,22,30,34-pentaoxadecacyclo[21.15.0.01,27.02,7.010,18.013,17.018,24.021,23.028,33.028,36]octatriaconta-13,16-dien-8-yne-20,31,37-trione

C59H70N2O10 — CID 162837449

About (1S,2S,4S,7R,10S,18R,21S,23S,24S,27R,28R,33S,36S,38S)-4-benzyl-38-hydroxy-16-[[(1S,3S,4R,5R,8S,10R,11R)-5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl]methyl]-24,35,35-trimethyl-15,19,22,30,34-pentaoxadecacyclo[21.15.0.01,27.02,7.010,18.013,17.018,24.021,23.028,33.028,36]octatriaconta-13,16-dien-8-yne-20,31,37-trione

(1S,2S,4S,7R,10S,18R,21S,23S,24S,27R,28R,33S,36S,38S)-4-benzyl-38-hydroxy-16-[[(1S,3S,4R,5R,8S,10R,11R)-5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl]methyl]-24,35,35-trimethyl-15,19,22,30,34-pentaoxadecacyclo[21.15.0.01,27.02,7.010,18.013,17.018,24.021,23.028,33.028,36]octatriaconta-13,16-dien-8-yne-20,31,37-trione (PubChem CID 162837449) has the molecular formula C59H70N2O10 and a molecular weight of 967.21 g/mol. Its IUPAC name is (1S,2S,4S,7R,10S,18R,21S,23S,24S,27R,28R,33S,36S,38S)-4-benzyl-38-hydroxy-16-[[(1S,3S,4R,5R,8S,10R,11R)-5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl]methyl]-24,35,35-trimethyl-15,19,22,30,34-pentaoxadecacyclo[21.15.0.01,27.02,7.010,18.013,17.018,24.021,23.028,33.028,36]octatriaconta-13,16-dien-8-yne-20,31,37-trione.

Molecular Properties

• Compound Name: (1S,2S,4S,7R,10S,18R,21S,23S,24S,27R,28R,33S,36S,38S)-4-benzyl-38-hydroxy-16-[[(1S,3S,4R,5R,8S,10R,11R)-5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl]methyl]-24,35,35-trimethyl-15,19,22,30,34-pentaoxadecacyclo[21.15.0.01,27.02,7.010,18.013,17.018,24.021,23.028,33.028,36]octatriaconta-13,16-dien-8-yne-20,31,37-trione
• PubChem CID: 162837449
• Molecular Formula: C59H70N2O10
• Molecular Weight: 967.21 g/mol
• Exact Mass: 966.50
• IUPAC Name: (1S,2S,4S,7R,10S,18R,21S,23S,24S,27R,28R,33S,36S,38S)-4-benzyl-38-hydroxy-16-[[(1S,3S,4R,5R,8S,10R,11R)-5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl]methyl]-24,35,35-trimethyl-15,19,22,30,34-pentaoxadecacyclo[21.15.0.01,27.02,7.010,18.013,17.018,24.021,23.028,33.028,36]octatriaconta-13,16-dien-8-yne-20,31,37-trione
• SMILES: CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@@H]1C(=O)[C@@H](O)[C@]12[C@@H]3CC[C@]3(C)[C@@]14O[C@@H]4C(=O)O[C@@]31c3c(coc3C[C@@H]3[C@H]4C[C@H]5C=CN6CNC[C@H]6[C@@H]5C[C@@H]4CC[C@H]3O)CC[C@H]1C#C[C@@H]1CC[C@H](Cc3ccccc3)C[C@@H]12
• InChI: InChI=1S/C59H70N2O10/c1-54(2)50-49(64)51(65)57-41-22-32(21-31-7-5-4-6-8-31)9-10-33(41)11-14-37-15-12-36-28-67-44(25-40-38-23-35-18-20-61-30-60-27-42(61)39(35)24-34(38)13-16-43(40)62)48(36)58(37)55(3,59(57)52(70-59)53(66)71-58)19-17-45(57)56(50)29-68-47(63)26-46(56)69-54/h4-8,18,20,28,32-35,37-43,45-46,50-52,60,62,65H,9-10,12-13,15-17,19,21-27,29-30H2,1-3H3/t32-,33+,34+,35-,37-,38+,39-,40-,41+,42+,43-,45-,46+,50-,51-,52-,55+,56+,57+,58+,59-/m1/s1
• InChIKey: DMTHMVZXSDCOIR-QWXNNEDWSA-N
• XLogP: 6.43
• TPSA: 160.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.21
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,7R,10S,18R,21S,23S,24S,27R,28R,33S,36S,38S)-4-benzyl-38-hydroxy-16-[[(1S,3S,4R,5R,8S,10R,11R)-5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl]methyl]-24,35,35-trimethyl-15,19,22,30,34-pentaoxadecacyclo[21.15.0.01,27.02,7.010,18.013,17.018,24.021,23.028,33.028,36]octatriaconta-13,16-dien-8-yne-20,31,37-trione?

The IUPAC name of (1S,2S,4S,7R,10S,18R,21S,23S,24S,27R,28R,33S,36S,38S)-4-benzyl-38-hydroxy-16-[[(1S,3S,4R,5R,8S,10R,11R)-5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl]methyl]-24,35,35-trimethyl-15,19,22,30,34-pentaoxadecacyclo[21.15.0.01,27.02,7.010,18.013,17.018,24.021,23.028,33.028,36]octatriaconta-13,16-dien-8-yne-20,31,37-trione (CID 162837449) is (1S,2S,4S,7R,10S,18R,21S,23S,24S,27R,28R,33S,36S,38S)-4-benzyl-38-hydroxy-16-[[(1S,3S,4R,5R,8S,10R,11R)-5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl]methyl]-24,35,35-trimethyl-15,19,22,30,34-pentaoxadecacyclo[21.15.0.01,27.02,7.010,18.013,17.018,24.021,23.028,33.028,36]octatriaconta-13,16-dien-8-yne-20,31,37-trione.

What is the SMILES notation for (1S,2S,4S,7R,10S,18R,21S,23S,24S,27R,28R,33S,36S,38S)-4-benzyl-38-hydroxy-16-[[(1S,3S,4R,5R,8S,10R,11R)-5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl]methyl]-24,35,35-trimethyl-15,19,22,30,34-pentaoxadecacyclo[21.15.0.01,27.02,7.010,18.013,17.018,24.021,23.028,33.028,36]octatriaconta-13,16-dien-8-yne-20,31,37-trione?

The canonical SMILES for (1S,2S,4S,7R,10S,18R,21S,23S,24S,27R,28R,33S,36S,38S)-4-benzyl-38-hydroxy-16-[[(1S,3S,4R,5R,8S,10R,11R)-5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl]methyl]-24,35,35-trimethyl-15,19,22,30,34-pentaoxadecacyclo[21.15.0.01,27.02,7.010,18.013,17.018,24.021,23.028,33.028,36]octatriaconta-13,16-dien-8-yne-20,31,37-trione is CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@@H]1C(=O)[C@@H](O)[C@]12[C@@H]3CC[C@]3(C)[C@@]14O[C@@H]4C(=O)O[C@@]31c3c(coc3C[C@@H]3[C@H]4C[C@H]5C=CN6CNC[C@H]6[C@@H]5C[C@@H]4CC[C@H]3O)CC[C@H]1C#C[C@@H]1CC[C@H](Cc3ccccc3)C[C@@H]12.

What is the InChIKey of (1S,2S,4S,7R,10S,18R,21S,23S,24S,27R,28R,33S,36S,38S)-4-benzyl-38-hydroxy-16-[[(1S,3S,4R,5R,8S,10R,11R)-5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl]methyl]-24,35,35-trimethyl-15,19,22,30,34-pentaoxadecacyclo[21.15.0.01,27.02,7.010,18.013,17.018,24.021,23.028,33.028,36]octatriaconta-13,16-dien-8-yne-20,31,37-trione?

The InChIKey is DMTHMVZXSDCOIR-QWXNNEDWSA-N. The full InChI is InChI=1S/C59H70N2O10/c1-54(2)50-49(64)51(65)57-41-22-32(21-31-7-5-4-6-8-31)9-10-33(41)11-14-37-15-12-36-28-67-44(25-40-38-23-35-18-20-61-30-60-27-42(61)39(35)24-34(38)13-16-43(40)62)48(36)58(37)55(3,59(57)52(70-59)53(66)71-58)19-17-45(57)56(50)29-68-47(63)26-46(56)69-54/h4-8,18,20,28,32-35,37-43,45-46,50-52,60,62,65H,9-10,12-13,15-17,19,21-27,29-30H2,1-3H3/t32-,33+,34+,35-,37-,38+,39-,40-,41+,42+,43-,45-,46+,50-,51-,52-,55+,56+,57+,58+,59-/m1/s1.

What are the key properties of (1S,2S,4S,7R,10S,18R,21S,23S,24S,27R,28R,33S,36S,38S)-4-benzyl-38-hydroxy-16-[[(1S,3S,4R,5R,8S,10R,11R)-5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl]methyl]-24,35,35-trimethyl-15,19,22,30,34-pentaoxadecacyclo[21.15.0.01,27.02,7.010,18.013,17.018,24.021,23.028,33.028,36]octatriaconta-13,16-dien-8-yne-20,31,37-trione?

(1S,2S,4S,7R,10S,18R,21S,23S,24S,27R,28R,33S,36S,38S)-4-benzyl-38-hydroxy-16-[[(1S,3S,4R,5R,8S,10R,11R)-5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl]methyl]-24,35,35-trimethyl-15,19,22,30,34-pentaoxadecacyclo[21.15.0.01,27.02,7.010,18.013,17.018,24.021,23.028,33.028,36]octatriaconta-13,16-dien-8-yne-20,31,37-trione has a molecular weight of 967.21 g/mol, XLogP of 6.43, 4 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4S,7R,10S,18R,21S,23S,24S,27R,28R,33S,36S,38S)-4-benzyl-38-hydroxy-16-[[(1S,3S,4R,5R,8S,10R,11R)-5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl]methyl]-24,35,35-trimethyl-15,19,22,30,34-pentaoxadecacyclo[21.15.0.01,27.02,7.010,18.013,17.018,24.021,23.028,33.028,36]octatriaconta-13,16-dien-8-yne-20,31,37-trione is sourced from PubChem (CID 162837449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).