(1R,2R,7S,10S,12S,13S,14R,16S,19R,20S)-13-cyclohexyl-12-hydroxy-19-[2-[[(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]furan-3-yl]-9,9,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione

C47H62N2O10 — CID 163096436

About (1R,2R,7S,10S,12S,13S,14R,16S,19R,20S)-13-cyclohexyl-12-hydroxy-19-[2-[[(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]furan-3-yl]-9,9,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione

(1R,2R,7S,10S,12S,13S,14R,16S,19R,20S)-13-cyclohexyl-12-hydroxy-19-[2-[[(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]furan-3-yl]-9,9,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione (PubChem CID 163096436) has the molecular formula C47H62N2O10 and a molecular weight of 815.02 g/mol. Its IUPAC name is (1R,2R,7S,10S,12S,13S,14R,16S,19R,20S)-13-cyclohexyl-12-hydroxy-19-[2-[[(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]furan-3-yl]-9,9,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione.

Molecular Properties

• Compound Name: (1R,2R,7S,10S,12S,13S,14R,16S,19R,20S)-13-cyclohexyl-12-hydroxy-19-[2-[[(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]furan-3-yl]-9,9,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione
• PubChem CID: 163096436
• Molecular Formula: C47H62N2O10
• Molecular Weight: 815.02 g/mol
• Exact Mass: 814.44
• IUPAC Name: (1R,2R,7S,10S,12S,13S,14R,16S,19R,20S)-13-cyclohexyl-12-hydroxy-19-[2-[[(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]furan-3-yl]-9,9,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione
• SMILES: CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@@H]1C(=O)[C@@H](O)[C@]1(C2CCCCC2)[C@@H]3CC[C@@]2(C)[C@H](c3ccoc3C[C@@H]3[C@H]4C[C@H]5C=CN6CNC[C@H]6[C@@H]5C[C@@H]4CC[C@H]3O)OC(=O)[C@H]3O[C@@]312
• InChI: InChI=1S/C47H62N2O10/c1-43(2)38-37(52)39(53)46(26-7-5-4-6-8-26)34(45(38)22-56-36(51)20-35(45)58-43)11-14-44(3)40(57-42(54)41-47(44,46)59-41)27-13-16-55-33(27)19-30-28-17-25-12-15-49-23-48-21-31(49)29(25)18-24(28)9-10-32(30)50/h12-13,15-16,24-26,28-32,34-35,38-41,48,50,53H,4-11,14,17-23H2,1-3H3/t24-,25+,28-,29+,30+,31-,32+,34+,35-,38+,39+,40-,41+,44-,45-,46-,47+/m0/s1
• InChIKey: GNCITGWCOWQJPV-VLYOXEGKSA-N
• XLogP: 5.00
• TPSA: 160.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.02
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,7S,10S,12S,13S,14R,16S,19R,20S)-13-cyclohexyl-12-hydroxy-19-[2-[[(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]furan-3-yl]-9,9,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione?

The IUPAC name of (1R,2R,7S,10S,12S,13S,14R,16S,19R,20S)-13-cyclohexyl-12-hydroxy-19-[2-[[(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]furan-3-yl]-9,9,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione (CID 163096436) is (1R,2R,7S,10S,12S,13S,14R,16S,19R,20S)-13-cyclohexyl-12-hydroxy-19-[2-[[(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]furan-3-yl]-9,9,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione.

What is the SMILES notation for (1R,2R,7S,10S,12S,13S,14R,16S,19R,20S)-13-cyclohexyl-12-hydroxy-19-[2-[[(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]furan-3-yl]-9,9,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione?

The canonical SMILES for (1R,2R,7S,10S,12S,13S,14R,16S,19R,20S)-13-cyclohexyl-12-hydroxy-19-[2-[[(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]furan-3-yl]-9,9,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione is CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@@H]1C(=O)[C@@H](O)[C@]1(C2CCCCC2)[C@@H]3CC[C@@]2(C)[C@H](c3ccoc3C[C@@H]3[C@H]4C[C@H]5C=CN6CNC[C@H]6[C@@H]5C[C@@H]4CC[C@H]3O)OC(=O)[C@H]3O[C@@]312.

What is the InChIKey of (1R,2R,7S,10S,12S,13S,14R,16S,19R,20S)-13-cyclohexyl-12-hydroxy-19-[2-[[(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]furan-3-yl]-9,9,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione?

The InChIKey is GNCITGWCOWQJPV-VLYOXEGKSA-N. The full InChI is InChI=1S/C47H62N2O10/c1-43(2)38-37(52)39(53)46(26-7-5-4-6-8-26)34(45(38)22-56-36(51)20-35(45)58-43)11-14-44(3)40(57-42(54)41-47(44,46)59-41)27-13-16-55-33(27)19-30-28-17-25-12-15-49-23-48-21-31(49)29(25)18-24(28)9-10-32(30)50/h12-13,15-16,24-26,28-32,34-35,38-41,48,50,53H,4-11,14,17-23H2,1-3H3/t24-,25+,28-,29+,30+,31-,32+,34+,35-,38+,39+,40-,41+,44-,45-,46-,47+/m0/s1.

What are the key properties of (1R,2R,7S,10S,12S,13S,14R,16S,19R,20S)-13-cyclohexyl-12-hydroxy-19-[2-[[(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]furan-3-yl]-9,9,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione?

(1R,2R,7S,10S,12S,13S,14R,16S,19R,20S)-13-cyclohexyl-12-hydroxy-19-[2-[[(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]furan-3-yl]-9,9,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione has a molecular weight of 815.02 g/mol, XLogP of 5.00, 4 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,7S,10S,12S,13S,14R,16S,19R,20S)-13-cyclohexyl-12-hydroxy-19-[2-[[(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]furan-3-yl]-9,9,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione is sourced from PubChem (CID 163096436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).