(3R)-3-hydroxy-4-[(1R,17R,22R,23R,24R,25S)-23,24,25-trihydroxy-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),7,9,11,15-hexaene-21,1'-cyclohexane]-4-yl]oxybutanal

C43H44N5O12+ — CID 163151315

IUPAC(3R)-3-hydroxy-4-[(1R,17R,22R,23R,24R,25S)-23,24,25-trihydroxy-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),7,9,11,15-hexaene-21,1'-cyclohexane]-4-yl]oxybutanal
SMILES[H]/N=C1\N=C2C(=NC[NH+]2c2ccccc2[C@H]2CCOC3(CCCCC3)[C@@H]3O[C@H](Oc4c2cc2c(c4OC[C@H](O)CC=O)C(=O)c4ccccc4C2=O)[C@@H](O)[C@H](O)[C@H]3O)C(=O)N1
InChIInChI=1S/C43H43N5O12/c44-42-46-39-30(40(56)47-42)45-20-48(39)28-11-5-4-8-23(28)22-13-17-58-43(14-6-1-7-15-43)38-34(54)33(53)35(55)41(60-38)59-36-26(22)18-27-29(37(36)57-19-21(50)12-16-49)32(52)25-10-3-2-9-24(25)31(27)51/h2-5,8-11,16,18,21-22,33-35,38,41,50,53-55H,1,6-7,12-15,17,19-20H2,(H2,44,47,56)/p+1/t21-,22-,33-,34-,35+,38-,41+/m1/s1
InChIKeyNKUQXKUANKDVQU-DTIWPIAQSA-O
MW822.85 g/mol
LogP0.62
Rot. Bonds7

About (3R)-3-hydroxy-4-[(1R,17R,22R,23R,24R,25S)-23,24,25-trihydroxy-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),7,9,11,15-hexaene-21,1'-cyclohexane]-4-yl]oxybutanal

(3R)-3-hydroxy-4-[(1R,17R,22R,23R,24R,25S)-23,24,25-trihydroxy-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),7,9,11,15-hexaene-21,1'-cyclohexane]-4-yl]oxybutanal (PubChem CID 163151315) has the molecular formula C43H44N5O12+ and a molecular weight of 822.85 g/mol. Its IUPAC name is (3R)-3-hydroxy-4-[(1R,17R,22R,23R,24R,25S)-23,24,25-trihydroxy-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),7,9,11,15-hexaene-21,1'-cyclohexane]-4-yl]oxybutanal.

Molecular Properties

Compound Name(3R)-3-hydroxy-4-[(1R,17R,22R,23R,24R,25S)-23,24,25-trihydroxy-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),7,9,11,15-hexaene-21,1'-cyclohexane]-4-yl]oxybutanal
PubChem CID163151315
Molecular FormulaC43H44N5O12+
Molecular Weight822.85 g/mol
Exact Mass822.30
IUPAC Name(3R)-3-hydroxy-4-[(1R,17R,22R,23R,24R,25S)-23,24,25-trihydroxy-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),7,9,11,15-hexaene-21,1'-cyclohexane]-4-yl]oxybutanal
SMILES[H]/N=C1\N=C2C(=NC[NH+]2c2ccccc2[C@H]2CCOC3(CCCCC3)[C@@H]3O[C@H](Oc4c2cc2c(c4OC[C@H](O)CC=O)C(=O)c4ccccc4C2=O)[C@@H](O)[C@H](O)[C@H]3O)C(=O)N1
InChIInChI=1S/C43H43N5O12/c44-42-46-39-30(40(56)47-42)45-20-48(39)28-11-5-4-8-23(28)22-13-17-58-43(14-6-1-7-15-43)38-34(54)33(53)35(55)41(60-38)59-36-26(22)18-27-29(37(36)57-19-21(50)12-16-49)32(52)25-10-3-2-9-24(25)31(27)51/h2-5,8-11,16,18,21-22,33-35,38,41,50,53-55H,1,6-7,12-15,17,19-20H2,(H2,44,47,56)/p+1/t21-,22-,33-,34-,35+,38-,41+/m1/s1
InChIKeyNKUQXKUANKDVQU-DTIWPIAQSA-O
XLogP0.62
TPSA251.16 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.85
LogP ≤ 50.62
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

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'}

Analyze (3R)-3-hydroxy-4-[(1R,17R,22R,23R,24R,25S)-23,24,25-trihydroxy-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),7,9,11,15-hexaene-21,1'-cyclohexane]-4-yl]oxybutanal with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-4-[(1R,17R,22R,23R,24R,25S)-23,24,25-trihydroxy-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),7,9,11,15-hexaene-21,1'-cyclohexane]-4-yl]oxybutanal?
The IUPAC name of (3R)-3-hydroxy-4-[(1R,17R,22R,23R,24R,25S)-23,24,25-trihydroxy-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),7,9,11,15-hexaene-21,1'-cyclohexane]-4-yl]oxybutanal (CID 163151315) is (3R)-3-hydroxy-4-[(1R,17R,22R,23R,24R,25S)-23,24,25-trihydroxy-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),7,9,11,15-hexaene-21,1'-cyclohexane]-4-yl]oxybutanal.
What is the SMILES notation for (3R)-3-hydroxy-4-[(1R,17R,22R,23R,24R,25S)-23,24,25-trihydroxy-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),7,9,11,15-hexaene-21,1'-cyclohexane]-4-yl]oxybutanal?
The canonical SMILES for (3R)-3-hydroxy-4-[(1R,17R,22R,23R,24R,25S)-23,24,25-trihydroxy-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),7,9,11,15-hexaene-21,1'-cyclohexane]-4-yl]oxybutanal is [H]/N=C1\N=C2C(=NC[NH+]2c2ccccc2[C@H]2CCOC3(CCCCC3)[C@@H]3O[C@H](Oc4c2cc2c(c4OC[C@H](O)CC=O)C(=O)c4ccccc4C2=O)[C@@H](O)[C@H](O)[C@H]3O)C(=O)N1.
What is the InChIKey of (3R)-3-hydroxy-4-[(1R,17R,22R,23R,24R,25S)-23,24,25-trihydroxy-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),7,9,11,15-hexaene-21,1'-cyclohexane]-4-yl]oxybutanal?
The InChIKey is NKUQXKUANKDVQU-DTIWPIAQSA-O. The full InChI is InChI=1S/C43H43N5O12/c44-42-46-39-30(40(56)47-42)45-20-48(39)28-11-5-4-8-23(28)22-13-17-58-43(14-6-1-7-15-43)38-34(54)33(53)35(55)41(60-38)59-36-26(22)18-27-29(37(36)57-19-21(50)12-16-49)32(52)25-10-3-2-9-24(25)31(27)51/h2-5,8-11,16,18,21-22,33-35,38,41,50,53-55H,1,6-7,12-15,17,19-20H2,(H2,44,47,56)/p+1/t21-,22-,33-,34-,35+,38-,41+/m1/s1.
What are the key properties of (3R)-3-hydroxy-4-[(1R,17R,22R,23R,24R,25S)-23,24,25-trihydroxy-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),7,9,11,15-hexaene-21,1'-cyclohexane]-4-yl]oxybutanal?
(3R)-3-hydroxy-4-[(1R,17R,22R,23R,24R,25S)-23,24,25-trihydroxy-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),7,9,11,15-hexaene-21,1'-cyclohexane]-4-yl]oxybutanal has a molecular weight of 822.85 g/mol, XLogP of 0.62, 7 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-4-[(1R,17R,22R,23R,24R,25S)-23,24,25-trihydroxy-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),7,9,11,15-hexaene-21,1'-cyclohexane]-4-yl]oxybutanal is sourced from PubChem (CID 163151315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).