4-[17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-23,24,25-trihydroxy-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-21,1'-cyclopentane]-4-yl]oxy-3-hydroxybutanal

C42H45N5O12 — CID 163182427

IUPAC4-[17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-23,24,25-trihydroxy-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-21,1'-cyclopentane]-4-yl]oxy-3-hydroxybutanal
SMILESNC1NC(=O)C2NCN(c3ccccc3C3C=COC4(CCCC4)C4OC(Oc5c3cc3c(c5OCC(O)CC=O)C(=O)c5ccccc5C3=O)C(O)C(O)C4O)C2N1
InChIInChI=1S/C42H45N5O12/c43-41-45-38-29(39(55)46-41)44-19-47(38)27-10-4-3-7-22(27)21-12-16-57-42(13-5-6-14-42)37-33(53)32(52)34(54)40(59-37)58-35-25(21)17-26-28(36(35)56-18-20(49)11-15-48)31(51)24-9-2-1-8-23(24)30(26)50/h1-4,7-10,12,15-17,20-21,29,32-34,37-38,40-41,44-45,49,52-54H,5-6,11,13-14,18-19,43H2,(H,46,55)
InChIKeyZQGPZZHJUDHSDZ-UHFFFAOYSA-N
MW811.84 g/mol
LogP-0.01
Rot. Bonds7

About 4-[17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-23,24,25-trihydroxy-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-21,1'-cyclopentane]-4-yl]oxy-3-hydroxybutanal

4-[17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-23,24,25-trihydroxy-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-21,1'-cyclopentane]-4-yl]oxy-3-hydroxybutanal (PubChem CID 163182427) has the molecular formula C42H45N5O12 and a molecular weight of 811.84 g/mol. Its IUPAC name is 4-[17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-23,24,25-trihydroxy-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-21,1'-cyclopentane]-4-yl]oxy-3-hydroxybutanal.

Molecular Properties

Compound Name4-[17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-23,24,25-trihydroxy-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-21,1'-cyclopentane]-4-yl]oxy-3-hydroxybutanal
PubChem CID163182427
Molecular FormulaC42H45N5O12
Molecular Weight811.84 g/mol
Exact Mass811.31
IUPAC Name4-[17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-23,24,25-trihydroxy-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-21,1'-cyclopentane]-4-yl]oxy-3-hydroxybutanal
SMILESNC1NC(=O)C2NCN(c3ccccc3C3C=COC4(CCCC4)C4OC(Oc5c3cc3c(c5OCC(O)CC=O)C(=O)c5ccccc5C3=O)C(O)C(O)C4O)C2N1
InChIInChI=1S/C42H45N5O12/c43-41-45-38-29(39(55)46-41)44-19-47(38)27-10-4-3-7-22(27)21-12-16-57-42(13-5-6-14-42)37-33(53)32(52)34(54)40(59-37)58-35-25(21)17-26-28(36(35)56-18-20(49)11-15-48)31(51)24-9-2-1-8-23(24)30(26)50/h1-4,7-10,12,15-17,20-21,29,32-34,37-38,40-41,44-45,49,52-54H,5-6,11,13-14,18-19,43H2,(H,46,55)
InChIKeyZQGPZZHJUDHSDZ-UHFFFAOYSA-N
XLogP-0.01
TPSA251.47 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500811.84
LogP ≤ 5-0.01
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 4-[17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-23,24,25-trihydroxy-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-21,1'-cyclopentane]-4-yl]oxy-3-hydroxybutanal with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-23,24,25-trihydroxy-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-21,1'-cyclopentane]-4-yl]oxy-3-hydroxybutanal?
The IUPAC name of 4-[17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-23,24,25-trihydroxy-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-21,1'-cyclopentane]-4-yl]oxy-3-hydroxybutanal (CID 163182427) is 4-[17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-23,24,25-trihydroxy-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-21,1'-cyclopentane]-4-yl]oxy-3-hydroxybutanal.
What is the SMILES notation for 4-[17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-23,24,25-trihydroxy-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-21,1'-cyclopentane]-4-yl]oxy-3-hydroxybutanal?
The canonical SMILES for 4-[17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-23,24,25-trihydroxy-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-21,1'-cyclopentane]-4-yl]oxy-3-hydroxybutanal is NC1NC(=O)C2NCN(c3ccccc3C3C=COC4(CCCC4)C4OC(Oc5c3cc3c(c5OCC(O)CC=O)C(=O)c5ccccc5C3=O)C(O)C(O)C4O)C2N1.
What is the InChIKey of 4-[17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-23,24,25-trihydroxy-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-21,1'-cyclopentane]-4-yl]oxy-3-hydroxybutanal?
The InChIKey is ZQGPZZHJUDHSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45N5O12/c43-41-45-38-29(39(55)46-41)44-19-47(38)27-10-4-3-7-22(27)21-12-16-57-42(13-5-6-14-42)37-33(53)32(52)34(54)40(59-37)58-35-25(21)17-26-28(36(35)56-18-20(49)11-15-48)31(51)24-9-2-1-8-23(24)30(26)50/h1-4,7-10,12,15-17,20-21,29,32-34,37-38,40-41,44-45,49,52-54H,5-6,11,13-14,18-19,43H2,(H,46,55).
What are the key properties of 4-[17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-23,24,25-trihydroxy-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-21,1'-cyclopentane]-4-yl]oxy-3-hydroxybutanal?
4-[17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-23,24,25-trihydroxy-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-21,1'-cyclopentane]-4-yl]oxy-3-hydroxybutanal has a molecular weight of 811.84 g/mol, XLogP of -0.01, 7 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-23,24,25-trihydroxy-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-21,1'-cyclopentane]-4-yl]oxy-3-hydroxybutanal is sourced from PubChem (CID 163182427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).