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]-9,13,20-trimethyl-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

C50H68N2O10 — CID 162865481

IUPAC12-hydroxy-19-[2-[(5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl)methyl]furan-3-yl]-9,13,20-trimethyl-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
SMILESCC(C)CCC1(C)OC2C3(CCCC3)C(=O)OCC23C1C(=O)C(O)C1(C)C3CCC2(C)C(c3ccoc3CC3C(O)CCC4CC5C(C=CN6CNCC56)CC43)OC(=O)C3OC321
InChIInChI=1S/C50H68N2O10/c1-26(2)10-17-46(4)38-37(54)39(55)47(5)36(49(38)24-59-44(57)48(43(49)62-46)14-6-7-15-48)11-16-45(3)40(60-42(56)41-50(45,47)61-41)29-13-19-58-35(29)22-32-30-20-28-12-18-52-25-51-23-33(52)31(28)21-27(30)8-9-34(32)53/h12-13,18-19,26-28,30-34,36,38-41,43,51,53,55H,6-11,14-17,20-25H2,1-5H3
InChIKeyVTWDJYIIBXRGBA-UHFFFAOYSA-N
MW857.10 g/mol
LogP6.03
Rot. Bonds6

About 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]-9,13,20-trimethyl-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

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]-9,13,20-trimethyl-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 (PubChem CID 162865481) has the molecular formula C50H68N2O10 and a molecular weight of 857.10 g/mol. Its IUPAC name is 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]-9,13,20-trimethyl-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.

Molecular Properties

Compound Name12-hydroxy-19-[2-[(5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl)methyl]furan-3-yl]-9,13,20-trimethyl-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
PubChem CID162865481
Molecular FormulaC50H68N2O10
Molecular Weight857.10 g/mol
Exact Mass856.49
IUPAC Name12-hydroxy-19-[2-[(5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl)methyl]furan-3-yl]-9,13,20-trimethyl-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
SMILESCC(C)CCC1(C)OC2C3(CCCC3)C(=O)OCC23C1C(=O)C(O)C1(C)C3CCC2(C)C(c3ccoc3CC3C(O)CCC4CC5C(C=CN6CNCC56)CC43)OC(=O)C3OC321
InChIInChI=1S/C50H68N2O10/c1-26(2)10-17-46(4)38-37(54)39(55)47(5)36(49(38)24-59-44(57)48(43(49)62-46)14-6-7-15-48)11-16-45(3)40(60-42(56)41-50(45,47)61-41)29-13-19-58-35(29)22-32-30-20-28-12-18-52-25-51-23-33(52)31(28)21-27(30)8-9-34(32)53/h12-13,18-19,26-28,30-34,36,38-41,43,51,53,55H,6-11,14-17,20-25H2,1-5H3
InChIKeyVTWDJYIIBXRGBA-UHFFFAOYSA-N
XLogP6.03
TPSA160.30 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500857.10
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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]-9,13,20-trimethyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-9,13,20-trimethyl-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?
The IUPAC name of 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]-9,13,20-trimethyl-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 162865481) is 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]-9,13,20-trimethyl-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.
What is the SMILES notation for 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]-9,13,20-trimethyl-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?
The canonical SMILES for 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]-9,13,20-trimethyl-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 is CC(C)CCC1(C)OC2C3(CCCC3)C(=O)OCC23C1C(=O)C(O)C1(C)C3CCC2(C)C(c3ccoc3CC3C(O)CCC4CC5C(C=CN6CNCC56)CC43)OC(=O)C3OC321.
What is the InChIKey of 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]-9,13,20-trimethyl-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?
The InChIKey is VTWDJYIIBXRGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H68N2O10/c1-26(2)10-17-46(4)38-37(54)39(55)47(5)36(49(38)24-59-44(57)48(43(49)62-46)14-6-7-15-48)11-16-45(3)40(60-42(56)41-50(45,47)61-41)29-13-19-58-35(29)22-32-30-20-28-12-18-52-25-51-23-33(52)31(28)21-27(30)8-9-34(32)53/h12-13,18-19,26-28,30-34,36,38-41,43,51,53,55H,6-11,14-17,20-25H2,1-5H3.
What are the key properties of 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]-9,13,20-trimethyl-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?
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]-9,13,20-trimethyl-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 has a molecular weight of 857.10 g/mol, XLogP of 6.03, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-9,13,20-trimethyl-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 is sourced from PubChem (CID 162865481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).