(1R,2R,7R,10S,12S,13S,14R,16S,19R,20S)-13-cyclopentyl-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-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione

C50H66N2O10 — CID 162823460

IUPAC(1R,2R,7R,10S,12S,13S,14R,16S,19R,20S)-13-cyclopentyl-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-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione
SMILESCC1(C)O[C@H]2C3(CCCC3)C(=O)OC[C@@]23[C@@H]1C(=O)[C@@H](O)[C@]1(C2CCCC2)[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
InChIInChI=1S/C50H66N2O10/c1-45(2)38-37(54)39(55)49(28-8-4-5-9-28)36(48(38)24-59-44(57)47(43(48)62-45)15-6-7-16-47)12-17-46(3)40(60-42(56)41-50(46,49)61-41)29-14-19-58-35(29)22-32-30-20-27-13-18-52-25-51-23-33(52)31(27)21-26(30)10-11-34(32)53/h13-14,18-19,26-28,30-34,36,38-41,43,51,53,55H,4-12,15-17,20-25H2,1-3H3/t26-,27+,30-,31+,32+,33-,34+,36+,38+,39+,40-,41+,43-,46-,48+,49-,50+/m0/s1
InChIKeyXAXJJFVKDYEZBQ-FVZGBHFWSA-N
MW855.08 g/mol
LogP5.78
Rot. Bonds4

About (1R,2R,7R,10S,12S,13S,14R,16S,19R,20S)-13-cyclopentyl-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-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione

(1R,2R,7R,10S,12S,13S,14R,16S,19R,20S)-13-cyclopentyl-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-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione (PubChem CID 162823460) has the molecular formula C50H66N2O10 and a molecular weight of 855.08 g/mol. Its IUPAC name is (1R,2R,7R,10S,12S,13S,14R,16S,19R,20S)-13-cyclopentyl-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-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione.

Molecular Properties

Compound Name(1R,2R,7R,10S,12S,13S,14R,16S,19R,20S)-13-cyclopentyl-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-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione
PubChem CID162823460
Molecular FormulaC50H66N2O10
Molecular Weight855.08 g/mol
Exact Mass854.47
IUPAC Name(1R,2R,7R,10S,12S,13S,14R,16S,19R,20S)-13-cyclopentyl-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-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione
SMILESCC1(C)O[C@H]2C3(CCCC3)C(=O)OC[C@@]23[C@@H]1C(=O)[C@@H](O)[C@]1(C2CCCC2)[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
InChIInChI=1S/C50H66N2O10/c1-45(2)38-37(54)39(55)49(28-8-4-5-9-28)36(48(38)24-59-44(57)47(43(48)62-45)15-6-7-16-47)12-17-46(3)40(60-42(56)41-50(46,49)61-41)29-14-19-58-35(29)22-32-30-20-27-13-18-52-25-51-23-33(52)31(27)21-26(30)10-11-34(32)53/h13-14,18-19,26-28,30-34,36,38-41,43,51,53,55H,4-12,15-17,20-25H2,1-3H3/t26-,27+,30-,31+,32+,33-,34+,36+,38+,39+,40-,41+,43-,46-,48+,49-,50+/m0/s1
InChIKeyXAXJJFVKDYEZBQ-FVZGBHFWSA-N
XLogP5.78
TPSA160.30 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500855.08
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (1R,2R,7R,10S,12S,13S,14R,16S,19R,20S)-13-cyclopentyl-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-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,7R,10S,12S,13S,14R,16S,19R,20S)-13-cyclopentyl-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-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione?
The IUPAC name of (1R,2R,7R,10S,12S,13S,14R,16S,19R,20S)-13-cyclopentyl-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-trimethylspiro[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 162823460) is (1R,2R,7R,10S,12S,13S,14R,16S,19R,20S)-13-cyclopentyl-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-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione.
What is the SMILES notation for (1R,2R,7R,10S,12S,13S,14R,16S,19R,20S)-13-cyclopentyl-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-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione?
The canonical SMILES for (1R,2R,7R,10S,12S,13S,14R,16S,19R,20S)-13-cyclopentyl-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-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione is CC1(C)O[C@H]2C3(CCCC3)C(=O)OC[C@@]23[C@@H]1C(=O)[C@@H](O)[C@]1(C2CCCC2)[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,7R,10S,12S,13S,14R,16S,19R,20S)-13-cyclopentyl-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-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione?
The InChIKey is XAXJJFVKDYEZBQ-FVZGBHFWSA-N. The full InChI is InChI=1S/C50H66N2O10/c1-45(2)38-37(54)39(55)49(28-8-4-5-9-28)36(48(38)24-59-44(57)47(43(48)62-45)15-6-7-16-47)12-17-46(3)40(60-42(56)41-50(46,49)61-41)29-14-19-58-35(29)22-32-30-20-27-13-18-52-25-51-23-33(52)31(27)21-26(30)10-11-34(32)53/h13-14,18-19,26-28,30-34,36,38-41,43,51,53,55H,4-12,15-17,20-25H2,1-3H3/t26-,27+,30-,31+,32+,33-,34+,36+,38+,39+,40-,41+,43-,46-,48+,49-,50+/m0/s1.
What are the key properties of (1R,2R,7R,10S,12S,13S,14R,16S,19R,20S)-13-cyclopentyl-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-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione?
(1R,2R,7R,10S,12S,13S,14R,16S,19R,20S)-13-cyclopentyl-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-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione has a molecular weight of 855.08 g/mol, XLogP of 5.78, 4 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,7R,10S,12S,13S,14R,16S,19R,20S)-13-cyclopentyl-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-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione is sourced from PubChem (CID 162823460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).