4-[17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-23,24,25-trihydroxy-25-(2-hydroxyethyl)-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

C44H49N5O13 — CID 163157085

IUPAC4-[17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-23,24,25-trihydroxy-25-(2-hydroxyethyl)-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)(CCO)C(O)C4O)C2N1
InChIInChI=1S/C44H49N5O13/c45-42-47-39-31(40(57)48-42)46-21-49(39)29-10-4-3-7-24(29)23-12-18-60-43(13-5-6-14-43)38-34(55)37(56)44(58,15-17-51)41(62-38)61-35-27(23)19-28-30(36(35)59-20-22(52)11-16-50)33(54)26-9-2-1-8-25(26)32(28)53/h1-4,7-10,12,16,18-19,22-23,31,34,37-39,41-42,46-47,51-52,55-56,58H,5-6,11,13-15,17,20-21,45H2,(H,48,57)
InChIKeyPNZVZHXKSNAPRZ-UHFFFAOYSA-N
MW855.90 g/mol
LogP-0.26
Rot. Bonds9

About 4-[17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-23,24,25-trihydroxy-25-(2-hydroxyethyl)-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-25-(2-hydroxyethyl)-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 163157085) has the molecular formula C44H49N5O13 and a molecular weight of 855.90 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-25-(2-hydroxyethyl)-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-25-(2-hydroxyethyl)-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 CID163157085
Molecular FormulaC44H49N5O13
Molecular Weight855.90 g/mol
Exact Mass855.33
IUPAC Name4-[17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-23,24,25-trihydroxy-25-(2-hydroxyethyl)-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)(CCO)C(O)C4O)C2N1
InChIInChI=1S/C44H49N5O13/c45-42-47-39-31(40(57)48-42)46-21-49(39)29-10-4-3-7-24(29)23-12-18-60-43(13-5-6-14-43)38-34(55)37(56)44(58,15-17-51)41(62-38)61-35-27(23)19-28-30(36(35)59-20-22(52)11-16-50)33(54)26-9-2-1-8-25(26)32(28)53/h1-4,7-10,12,16,18-19,22-23,31,34,37-39,41-42,46-47,51-52,55-56,58H,5-6,11,13-15,17,20-21,45H2,(H,48,57)
InChIKeyPNZVZHXKSNAPRZ-UHFFFAOYSA-N
XLogP-0.26
TPSA271.70 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500855.90
LogP ≤ 5-0.26
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

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-25-(2-hydroxyethyl)-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-25-(2-hydroxyethyl)-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-25-(2-hydroxyethyl)-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 163157085) is 4-[17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-23,24,25-trihydroxy-25-(2-hydroxyethyl)-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-25-(2-hydroxyethyl)-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-25-(2-hydroxyethyl)-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)(CCO)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-25-(2-hydroxyethyl)-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 PNZVZHXKSNAPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49N5O13/c45-42-47-39-31(40(57)48-42)46-21-49(39)29-10-4-3-7-24(29)23-12-18-60-43(13-5-6-14-43)38-34(55)37(56)44(58,15-17-51)41(62-38)61-35-27(23)19-28-30(36(35)59-20-22(52)11-16-50)33(54)26-9-2-1-8-25(26)32(28)53/h1-4,7-10,12,16,18-19,22-23,31,34,37-39,41-42,46-47,51-52,55-56,58H,5-6,11,13-15,17,20-21,45H2,(H,48,57).
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-25-(2-hydroxyethyl)-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-25-(2-hydroxyethyl)-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 855.90 g/mol, XLogP of -0.26, 9 rotatable bonds, 9 hydrogen bond donors, and 17 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-25-(2-hydroxyethyl)-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 163157085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).