20-benzyl-16-hydroxy-27-[2-[(5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl)methyl]furan-3-yl]-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

C61H74N2O10 — CID 162828456

IUPAC20-benzyl-16-hydroxy-27-[2-[(5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl)methyl]furan-3-yl]-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
SMILESCC1(C)OC2C3(CCCC3)C(=O)OCC23C1C(=O)C(O)C12C4CC(Cc5ccccc5)CCC4C#CCC4(c5ccoc5CC5C(O)CCC6CC7C(C=CN8CNCC78)CC65)OC(=O)C5OC51C4(C)CCC32
InChIInChI=1S/C61H74N2O10/c1-55(2)49-48(65)50(66)60-43-27-35(26-34-10-5-4-6-11-34)13-14-36(43)12-9-22-59(42-19-25-69-46(42)30-41-39-28-38-18-24-63-33-62-31-44(63)40(38)29-37(39)15-16-45(41)64)56(3,61(60)51(71-61)52(67)72-59)23-17-47(60)58(49)32-70-54(68)57(53(58)73-55)20-7-8-21-57/h4-6,10-11,18-19,24-25,35-41,43-45,47,49-51,53,62,64,66H,7-8,13-17,20-23,26-33H2,1-3H3
InChIKeyWFBMNEMPJLBISK-UHFFFAOYSA-N
MW995.27 g/mol
LogP7.43
Rot. Bonds5

About 20-benzyl-16-hydroxy-27-[2-[(5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl)methyl]furan-3-yl]-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

20-benzyl-16-hydroxy-27-[2-[(5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl)methyl]furan-3-yl]-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 162828456) has the molecular formula C61H74N2O10 and a molecular weight of 995.27 g/mol. Its IUPAC name is 20-benzyl-16-hydroxy-27-[2-[(5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl)methyl]furan-3-yl]-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 Name20-benzyl-16-hydroxy-27-[2-[(5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl)methyl]furan-3-yl]-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 CID162828456
Molecular FormulaC61H74N2O10
Molecular Weight995.27 g/mol
Exact Mass994.53
IUPAC Name20-benzyl-16-hydroxy-27-[2-[(5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl)methyl]furan-3-yl]-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
SMILESCC1(C)OC2C3(CCCC3)C(=O)OCC23C1C(=O)C(O)C12C4CC(Cc5ccccc5)CCC4C#CCC4(c5ccoc5CC5C(O)CCC6CC7C(C=CN8CNCC78)CC65)OC(=O)C5OC51C4(C)CCC32
InChIInChI=1S/C61H74N2O10/c1-55(2)49-48(65)50(66)60-43-27-35(26-34-10-5-4-6-11-34)13-14-36(43)12-9-22-59(42-19-25-69-46(42)30-41-39-28-38-18-24-63-33-62-31-44(63)40(38)29-37(39)15-16-45(41)64)56(3,61(60)51(71-61)52(67)72-59)23-17-47(60)58(49)32-70-54(68)57(53(58)73-55)20-7-8-21-57/h4-6,10-11,18-19,24-25,35-41,43-45,47,49-51,53,62,64,66H,7-8,13-17,20-23,26-33H2,1-3H3
InChIKeyWFBMNEMPJLBISK-UHFFFAOYSA-N
XLogP7.43
TPSA160.30 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500995.27
LogP ≤ 57.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 20-benzyl-16-hydroxy-27-[2-[(5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl)methyl]furan-3-yl]-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 with MolForge

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Related Compounds

(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
CID 163083910
CID 163083910
(1S,2S,5R,6R,11S,14S,16S,17S,18S,20S,23R,27R,30S)-27-[2-[2-[(6aS,8S,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]ethyl]furan-3-yl]-20-benzyl-16-hydroxy-2,13,13-trimethyl-8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-9,15,29-trione
CID 163082891
20-benzyl-27-[2-[3,4-dihydroxy-2-(4-imidazolidin-4-ylcyclohex-2-en-1-yl)butyl]furan-3-yl]-16-hydroxy-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 163102721
(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
12-hydroxy-19-[2-[(5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl)methyl]furan-3-yl]-9,9,13,20-tetramethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione
CID 162840584
CID 162985725
CID 162985725
20-benzyl-27-(furan-3-yl)-16-hydroxy-2,13,13-trimethyl-8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-9,15,29-trione
CID 163095299
(1S,2S,5R,6R,11S,14S,16S,17S,18S,20S,23R,27S,30S)-20-benzyl-27-(furan-3-yl)-16-hydroxy-2,13,13-trimethyl-8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-9,15,29-trione
CID 163095300
(1R,2R,3'R,6S,7R,9S,10S,12S,13S,14R,16S,19R,20S)-13-[(1S,3S)-3-benzylcyclohexyl]-12-hydroxy-19-[2-[[(1S,3S,4S,5R,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)-9,20-dimethyl-9-(3-methylbutyl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione
CID 162988491
15-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]furan-3-yl]-8-benzyl-4-hydroxy-21,34-dimethyl-16,19,35,39-tetraoxadodecacyclo[21.17.1.01,36.02,34.05,20.05,41.06,11.015,21.018,20.025,29.025,37.031,36]hentetracont-31-en-12-yne-3,17,38-trione
CID 163101620
35-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]furan-3-yl]-42-benzyl-46-hydroxy-29-methyl-3,7,31,34-tetraoxatetradecacyclo[25.21.1.01,6.05,25.06,19.08,17.08,48.09,14.021,25.029,35.030,32.030,45.039,44.045,49]nonatetracont-18-en-37-yne-4,33,47-trione
CID 162841151

Frequently Asked Questions

What is the IUPAC name of 20-benzyl-16-hydroxy-27-[2-[(5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl)methyl]furan-3-yl]-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 20-benzyl-16-hydroxy-27-[2-[(5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl)methyl]furan-3-yl]-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 162828456) is 20-benzyl-16-hydroxy-27-[2-[(5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl)methyl]furan-3-yl]-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 20-benzyl-16-hydroxy-27-[2-[(5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl)methyl]furan-3-yl]-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 20-benzyl-16-hydroxy-27-[2-[(5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl)methyl]furan-3-yl]-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)OC2C3(CCCC3)C(=O)OCC23C1C(=O)C(O)C12C4CC(Cc5ccccc5)CCC4C#CCC4(c5ccoc5CC5C(O)CCC6CC7C(C=CN8CNCC78)CC65)OC(=O)C5OC51C4(C)CCC32.
What is the InChIKey of 20-benzyl-16-hydroxy-27-[2-[(5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl)methyl]furan-3-yl]-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 WFBMNEMPJLBISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H74N2O10/c1-55(2)49-48(65)50(66)60-43-27-35(26-34-10-5-4-6-11-34)13-14-36(43)12-9-22-59(42-19-25-69-46(42)30-41-39-28-38-18-24-63-33-62-31-44(63)40(38)29-37(39)15-16-45(41)64)56(3,61(60)51(71-61)52(67)72-59)23-17-47(60)58(49)32-70-54(68)57(53(58)73-55)20-7-8-21-57/h4-6,10-11,18-19,24-25,35-41,43-45,47,49-51,53,62,64,66H,7-8,13-17,20-23,26-33H2,1-3H3.
What are the key properties of 20-benzyl-16-hydroxy-27-[2-[(5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl)methyl]furan-3-yl]-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?
20-benzyl-16-hydroxy-27-[2-[(5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl)methyl]furan-3-yl]-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 995.27 g/mol, XLogP of 7.43, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 20-benzyl-16-hydroxy-27-[2-[(5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl)methyl]furan-3-yl]-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 162828456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).