(1S,2S,3'S,5R,6R,10R,11R,14S,16S,17S,18S,20S,23R,27R,30S)-20-benzyl-16-hydroxy-27-[2-[[(1S,3S,4R,5S,8R,10R,11R)-5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl]methyl]furan-3-yl]-3'-(hydroxymethyl)-2,13,13-trimethylspiro[8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-10,1'-cyclopentane]-9,15,29-trione

C62H76N2O11 — CID 162841694

About (1S,2S,3'S,5R,6R,10R,11R,14S,16S,17S,18S,20S,23R,27R,30S)-20-benzyl-16-hydroxy-27-[2-[[(1S,3S,4R,5S,8R,10R,11R)-5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl]methyl]furan-3-yl]-3'-(hydroxymethyl)-2,13,13-trimethylspiro[8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-10,1'-cyclopentane]-9,15,29-trione

(1S,2S,3'S,5R,6R,10R,11R,14S,16S,17S,18S,20S,23R,27R,30S)-20-benzyl-16-hydroxy-27-[2-[[(1S,3S,4R,5S,8R,10R,11R)-5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl]methyl]furan-3-yl]-3'-(hydroxymethyl)-2,13,13-trimethylspiro[8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-10,1'-cyclopentane]-9,15,29-trione (PubChem CID 162841694) has the molecular formula C62H76N2O11 and a molecular weight of 1025.29 g/mol. Its IUPAC name is (1S,2S,3'S,5R,6R,10R,11R,14S,16S,17S,18S,20S,23R,27R,30S)-20-benzyl-16-hydroxy-27-[2-[[(1S,3S,4R,5S,8R,10R,11R)-5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl]methyl]furan-3-yl]-3'-(hydroxymethyl)-2,13,13-trimethylspiro[8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-10,1'-cyclopentane]-9,15,29-trione.

Molecular Properties

• Compound Name: (1S,2S,3'S,5R,6R,10R,11R,14S,16S,17S,18S,20S,23R,27R,30S)-20-benzyl-16-hydroxy-27-[2-[[(1S,3S,4R,5S,8R,10R,11R)-5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl]methyl]furan-3-yl]-3'-(hydroxymethyl)-2,13,13-trimethylspiro[8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-10,1'-cyclopentane]-9,15,29-trione
• PubChem CID: 162841694
• Molecular Formula: C62H76N2O11
• Molecular Weight: 1025.29 g/mol
• Exact Mass: 1024.54
• IUPAC Name: (1S,2S,3'S,5R,6R,10R,11R,14S,16S,17S,18S,20S,23R,27R,30S)-20-benzyl-16-hydroxy-27-[2-[[(1S,3S,4R,5S,8R,10R,11R)-5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl]methyl]furan-3-yl]-3'-(hydroxymethyl)-2,13,13-trimethylspiro[8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-10,1'-cyclopentane]-9,15,29-trione
• SMILES: CC1(C)O[C@H]2[C@]3(CC[C@H](CO)C3)C(=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@]3(c1ccoc1C[C@@H]1[C@H]3C[C@H]4C=CN5CNC[C@H]5[C@@H]4C[C@H]3CC[C@@H]1O)CC#C[C@@H]1CC[C@H](Cc3ccccc3)C[C@@H]12
• InChI: InChI=1S/C62H76N2O11/c1-56(2)50-49(67)51(68)61-44-25-35(24-34-8-5-4-6-9-34)11-12-37(44)10-7-19-60(43-18-23-71-47(43)28-42-40-26-39-17-22-64-33-63-30-45(64)41(39)27-38(40)13-14-46(42)66)57(3,62(61)52(73-62)53(69)74-60)20-16-48(61)59(50)32-72-55(70)58(54(59)75-56)21-15-36(29-58)31-65/h4-6,8-9,17-18,22-23,35-42,44-46,48,50-52,54,63,65-66,68H,11-16,19-21,24-33H2,1-3H3/t35-,36+,37-,38-,39-,40+,41-,42-,44+,45+,46+,48-,50-,51-,52-,54+,57+,58-,59-,60+,61+,62-/m1/s1
• InChIKey: VHUPHYHQPATRFU-KNQIXNQCSA-N
• XLogP: 6.64
• TPSA: 180.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1025.29
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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,3'S,5R,6R,10R,11R,14S,16S,17S,18S,20S,23R,27R,30S)-20-benzyl-16-hydroxy-27-[2-[[(1S,3S,4R,5S,8R,10R,11R)-5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl]methyl]furan-3-yl]-3'-(hydroxymethyl)-2,13,13-trimethylspiro[8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-10,1'-cyclopentane]-9,15,29-trione?

The IUPAC name of (1S,2S,3'S,5R,6R,10R,11R,14S,16S,17S,18S,20S,23R,27R,30S)-20-benzyl-16-hydroxy-27-[2-[[(1S,3S,4R,5S,8R,10R,11R)-5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl]methyl]furan-3-yl]-3'-(hydroxymethyl)-2,13,13-trimethylspiro[8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-10,1'-cyclopentane]-9,15,29-trione (CID 162841694) is (1S,2S,3'S,5R,6R,10R,11R,14S,16S,17S,18S,20S,23R,27R,30S)-20-benzyl-16-hydroxy-27-[2-[[(1S,3S,4R,5S,8R,10R,11R)-5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl]methyl]furan-3-yl]-3'-(hydroxymethyl)-2,13,13-trimethylspiro[8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-10,1'-cyclopentane]-9,15,29-trione.

What is the SMILES notation for (1S,2S,3'S,5R,6R,10R,11R,14S,16S,17S,18S,20S,23R,27R,30S)-20-benzyl-16-hydroxy-27-[2-[[(1S,3S,4R,5S,8R,10R,11R)-5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl]methyl]furan-3-yl]-3'-(hydroxymethyl)-2,13,13-trimethylspiro[8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-10,1'-cyclopentane]-9,15,29-trione?

The canonical SMILES for (1S,2S,3'S,5R,6R,10R,11R,14S,16S,17S,18S,20S,23R,27R,30S)-20-benzyl-16-hydroxy-27-[2-[[(1S,3S,4R,5S,8R,10R,11R)-5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl]methyl]furan-3-yl]-3'-(hydroxymethyl)-2,13,13-trimethylspiro[8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-10,1'-cyclopentane]-9,15,29-trione is CC1(C)O[C@H]2[C@]3(CC[C@H](CO)C3)C(=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@]3(c1ccoc1C[C@@H]1[C@H]3C[C@H]4C=CN5CNC[C@H]5[C@@H]4C[C@H]3CC[C@@H]1O)CC#C[C@@H]1CC[C@H](Cc3ccccc3)C[C@@H]12.

What is the InChIKey of (1S,2S,3'S,5R,6R,10R,11R,14S,16S,17S,18S,20S,23R,27R,30S)-20-benzyl-16-hydroxy-27-[2-[[(1S,3S,4R,5S,8R,10R,11R)-5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl]methyl]furan-3-yl]-3'-(hydroxymethyl)-2,13,13-trimethylspiro[8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-10,1'-cyclopentane]-9,15,29-trione?

The InChIKey is VHUPHYHQPATRFU-KNQIXNQCSA-N. The full InChI is InChI=1S/C62H76N2O11/c1-56(2)50-49(67)51(68)61-44-25-35(24-34-8-5-4-6-9-34)11-12-37(44)10-7-19-60(43-18-23-71-47(43)28-42-40-26-39-17-22-64-33-63-30-45(64)41(39)27-38(40)13-14-46(42)66)57(3,62(61)52(73-62)53(69)74-60)20-16-48(61)59(50)32-72-55(70)58(54(59)75-56)21-15-36(29-58)31-65/h4-6,8-9,17-18,22-23,35-42,44-46,48,50-52,54,63,65-66,68H,11-16,19-21,24-33H2,1-3H3/t35-,36+,37-,38-,39-,40+,41-,42-,44+,45+,46+,48-,50-,51-,52-,54+,57+,58-,59-,60+,61+,62-/m1/s1.

What are the key properties of (1S,2S,3'S,5R,6R,10R,11R,14S,16S,17S,18S,20S,23R,27R,30S)-20-benzyl-16-hydroxy-27-[2-[[(1S,3S,4R,5S,8R,10R,11R)-5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl]methyl]furan-3-yl]-3'-(hydroxymethyl)-2,13,13-trimethylspiro[8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-10,1'-cyclopentane]-9,15,29-trione?

(1S,2S,3'S,5R,6R,10R,11R,14S,16S,17S,18S,20S,23R,27R,30S)-20-benzyl-16-hydroxy-27-[2-[[(1S,3S,4R,5S,8R,10R,11R)-5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl]methyl]furan-3-yl]-3'-(hydroxymethyl)-2,13,13-trimethylspiro[8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-10,1'-cyclopentane]-9,15,29-trione has a molecular weight of 1025.29 g/mol, XLogP of 6.64, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3'S,5R,6R,10R,11R,14S,16S,17S,18S,20S,23R,27R,30S)-20-benzyl-16-hydroxy-27-[2-[[(1S,3S,4R,5S,8R,10R,11R)-5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl]methyl]furan-3-yl]-3'-(hydroxymethyl)-2,13,13-trimethylspiro[8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-10,1'-cyclopentane]-9,15,29-trione is sourced from PubChem (CID 162841694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).