3-hydroxy-4-[23,24,25-trihydroxy-9-(hydroxymethyl)-18-(3-hydroxypropyl)-17-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaene-21,1'-cyclopentane]-4-yl]oxybutanal

C46H50N5O14+ — CID 163136054

IUPAC3-hydroxy-4-[23,24,25-trihydroxy-9-(hydroxymethyl)-18-(3-hydroxypropyl)-17-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaene-21,1'-cyclopentane]-4-yl]oxybutanal
SMILES[H]/N=C1\N=C2C(=NC[NH+]2c2ccccc2C2c3cc4c(c(OCC(O)CC=O)c3OC3OC(C(O)C(O)C3O)C3(CCCC3)OCC2CCCO)C(=O)c2cc(CO)ccc2C4=O)C(=O)N1
InChIInChI=1S/C46H49N5O14/c47-45-49-42-33(43(61)50-45)48-21-51(42)30-8-2-1-7-26(30)31-23(6-5-14-52)19-63-46(12-3-4-13-46)41-37(59)36(58)38(60)44(65-41)64-39-29(31)17-28-32(40(39)62-20-24(55)11-15-53)35(57)27-16-22(18-54)9-10-25(27)34(28)56/h1-2,7-10,15-17,23-24,31,36-38,41,44,52,54-55,58-60H,3-6,11-14,18-21H2,(H2,47,50,61)/p+1
InChIKeyHZJARCUNOFTXQI-UHFFFAOYSA-O
MW896.93 g/mol
LogP-0.28
Rot. Bonds11

About 3-hydroxy-4-[23,24,25-trihydroxy-9-(hydroxymethyl)-18-(3-hydroxypropyl)-17-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaene-21,1'-cyclopentane]-4-yl]oxybutanal

3-hydroxy-4-[23,24,25-trihydroxy-9-(hydroxymethyl)-18-(3-hydroxypropyl)-17-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaene-21,1'-cyclopentane]-4-yl]oxybutanal (PubChem CID 163136054) has the molecular formula C46H50N5O14+ and a molecular weight of 896.93 g/mol. Its IUPAC name is 3-hydroxy-4-[23,24,25-trihydroxy-9-(hydroxymethyl)-18-(3-hydroxypropyl)-17-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaene-21,1'-cyclopentane]-4-yl]oxybutanal.

Molecular Properties

Compound Name3-hydroxy-4-[23,24,25-trihydroxy-9-(hydroxymethyl)-18-(3-hydroxypropyl)-17-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaene-21,1'-cyclopentane]-4-yl]oxybutanal
PubChem CID163136054
Molecular FormulaC46H50N5O14+
Molecular Weight896.93 g/mol
Exact Mass896.33
IUPAC Name3-hydroxy-4-[23,24,25-trihydroxy-9-(hydroxymethyl)-18-(3-hydroxypropyl)-17-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaene-21,1'-cyclopentane]-4-yl]oxybutanal
SMILES[H]/N=C1\N=C2C(=NC[NH+]2c2ccccc2C2c3cc4c(c(OCC(O)CC=O)c3OC3OC(C(O)C(O)C3O)C3(CCCC3)OCC2CCCO)C(=O)c2cc(CO)ccc2C4=O)C(=O)N1
InChIInChI=1S/C46H49N5O14/c47-45-49-42-33(43(61)50-45)48-21-51(42)30-8-2-1-7-26(30)31-23(6-5-14-52)19-63-46(12-3-4-13-46)41-37(59)36(58)38(60)44(65-41)64-39-29(31)17-28-32(40(39)62-20-24(55)11-15-53)35(57)27-16-22(18-54)9-10-25(27)34(28)56/h1-2,7-10,15-17,23-24,31,36-38,41,44,52,54-55,58-60H,3-6,11-14,18-21H2,(H2,47,50,61)/p+1
InChIKeyHZJARCUNOFTXQI-UHFFFAOYSA-O
XLogP-0.28
TPSA291.62 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500896.93
LogP ≤ 5-0.28
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[23,24,25-trihydroxy-9-(hydroxymethyl)-18-(3-hydroxypropyl)-17-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaene-21,1'-cyclopentane]-4-yl]oxybutanal?
The IUPAC name of 3-hydroxy-4-[23,24,25-trihydroxy-9-(hydroxymethyl)-18-(3-hydroxypropyl)-17-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaene-21,1'-cyclopentane]-4-yl]oxybutanal (CID 163136054) is 3-hydroxy-4-[23,24,25-trihydroxy-9-(hydroxymethyl)-18-(3-hydroxypropyl)-17-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaene-21,1'-cyclopentane]-4-yl]oxybutanal.
What is the SMILES notation for 3-hydroxy-4-[23,24,25-trihydroxy-9-(hydroxymethyl)-18-(3-hydroxypropyl)-17-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaene-21,1'-cyclopentane]-4-yl]oxybutanal?
The canonical SMILES for 3-hydroxy-4-[23,24,25-trihydroxy-9-(hydroxymethyl)-18-(3-hydroxypropyl)-17-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaene-21,1'-cyclopentane]-4-yl]oxybutanal is [H]/N=C1\N=C2C(=NC[NH+]2c2ccccc2C2c3cc4c(c(OCC(O)CC=O)c3OC3OC(C(O)C(O)C3O)C3(CCCC3)OCC2CCCO)C(=O)c2cc(CO)ccc2C4=O)C(=O)N1.
What is the InChIKey of 3-hydroxy-4-[23,24,25-trihydroxy-9-(hydroxymethyl)-18-(3-hydroxypropyl)-17-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaene-21,1'-cyclopentane]-4-yl]oxybutanal?
The InChIKey is HZJARCUNOFTXQI-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H49N5O14/c47-45-49-42-33(43(61)50-45)48-21-51(42)30-8-2-1-7-26(30)31-23(6-5-14-52)19-63-46(12-3-4-13-46)41-37(59)36(58)38(60)44(65-41)64-39-29(31)17-28-32(40(39)62-20-24(55)11-15-53)35(57)27-16-22(18-54)9-10-25(27)34(28)56/h1-2,7-10,15-17,23-24,31,36-38,41,44,52,54-55,58-60H,3-6,11-14,18-21H2,(H2,47,50,61)/p+1.
What are the key properties of 3-hydroxy-4-[23,24,25-trihydroxy-9-(hydroxymethyl)-18-(3-hydroxypropyl)-17-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaene-21,1'-cyclopentane]-4-yl]oxybutanal?
3-hydroxy-4-[23,24,25-trihydroxy-9-(hydroxymethyl)-18-(3-hydroxypropyl)-17-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaene-21,1'-cyclopentane]-4-yl]oxybutanal has a molecular weight of 896.93 g/mol, XLogP of -0.28, 11 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[23,24,25-trihydroxy-9-(hydroxymethyl)-18-(3-hydroxypropyl)-17-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaene-21,1'-cyclopentane]-4-yl]oxybutanal is sourced from PubChem (CID 163136054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).