(3R)-4-[(1R,17R,22R,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-9-(hydroxymethyl)-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]oxy-3-hydroxybutanal

C43H43N5O13 — CID 163174038

IUPAC(3R)-4-[(1R,17R,22R,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-9-(hydroxymethyl)-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]oxy-3-hydroxybutanal
SMILESNC1=NC(=O)C2=NCN(c3ccccc3[C@H]3CCOC4(CCCC4)[C@@H]4O[C@H](Oc5c3cc3c(c5OC[C@H](O)CC=O)C(=O)c5cc(CO)ccc5C3=O)[C@@H](O)[C@H](O)[C@H]4O)C2=N1
InChIInChI=1S/C43H43N5O13/c44-42-46-39-30(40(57)47-42)45-19-48(39)28-6-2-1-5-23(28)22-10-14-59-43(11-3-4-12-43)38-34(55)33(54)35(56)41(61-38)60-36-26(22)16-27-29(37(36)58-18-21(51)9-13-49)32(53)25-15-20(17-50)7-8-24(25)31(27)52/h1-2,5-8,13,15-16,21-22,33-35,38,41,50-51,54-56H,3-4,9-12,14,17-19H2,(H2,44,47,57)/t21-,22-,33-,34-,35+,38-,41+/m1/s1
InChIKeyWNNOANUDRLIOSQ-DTIWPIAQSA-N
MW837.84 g/mol
LogP0.81
Rot. Bonds8

About (3R)-4-[(1R,17R,22R,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-9-(hydroxymethyl)-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]oxy-3-hydroxybutanal

(3R)-4-[(1R,17R,22R,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-9-(hydroxymethyl)-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]oxy-3-hydroxybutanal (PubChem CID 163174038) has the molecular formula C43H43N5O13 and a molecular weight of 837.84 g/mol. Its IUPAC name is (3R)-4-[(1R,17R,22R,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-9-(hydroxymethyl)-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]oxy-3-hydroxybutanal.

Molecular Properties

Compound Name(3R)-4-[(1R,17R,22R,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-9-(hydroxymethyl)-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]oxy-3-hydroxybutanal
PubChem CID163174038
Molecular FormulaC43H43N5O13
Molecular Weight837.84 g/mol
Exact Mass837.29
IUPAC Name(3R)-4-[(1R,17R,22R,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-9-(hydroxymethyl)-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]oxy-3-hydroxybutanal
SMILESNC1=NC(=O)C2=NCN(c3ccccc3[C@H]3CCOC4(CCCC4)[C@@H]4O[C@H](Oc5c3cc3c(c5OC[C@H](O)CC=O)C(=O)c5cc(CO)ccc5C3=O)[C@@H](O)[C@H](O)[C@H]4O)C2=N1
InChIInChI=1S/C43H43N5O13/c44-42-46-39-30(40(57)47-42)45-19-48(39)28-6-2-1-5-23(28)22-10-14-59-43(11-3-4-12-43)38-34(55)33(54)35(56)41(61-38)60-36-26(22)16-27-29(37(36)58-18-21(51)9-13-49)32(53)25-15-20(17-50)7-8-24(25)31(27)52/h1-2,5-8,13,15-16,21-22,33-35,38,41,50-51,54-56H,3-4,9-12,14,17-19H2,(H2,44,47,57)/t21-,22-,33-,34-,35+,38-,41+/m1/s1
InChIKeyWNNOANUDRLIOSQ-DTIWPIAQSA-N
XLogP0.81
TPSA272.69 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500837.84
LogP ≤ 50.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (3R)-4-[(1R,17R,22R,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-9-(hydroxymethyl)-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]oxy-3-hydroxybutanal with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(1R,17R,22R,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-9-(hydroxymethyl)-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]oxy-3-hydroxybutanal?
The IUPAC name of (3R)-4-[(1R,17R,22R,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-9-(hydroxymethyl)-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]oxy-3-hydroxybutanal (CID 163174038) is (3R)-4-[(1R,17R,22R,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-9-(hydroxymethyl)-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]oxy-3-hydroxybutanal.
What is the SMILES notation for (3R)-4-[(1R,17R,22R,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-9-(hydroxymethyl)-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]oxy-3-hydroxybutanal?
The canonical SMILES for (3R)-4-[(1R,17R,22R,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-9-(hydroxymethyl)-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]oxy-3-hydroxybutanal is NC1=NC(=O)C2=NCN(c3ccccc3[C@H]3CCOC4(CCCC4)[C@@H]4O[C@H](Oc5c3cc3c(c5OC[C@H](O)CC=O)C(=O)c5cc(CO)ccc5C3=O)[C@@H](O)[C@H](O)[C@H]4O)C2=N1.
What is the InChIKey of (3R)-4-[(1R,17R,22R,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-9-(hydroxymethyl)-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]oxy-3-hydroxybutanal?
The InChIKey is WNNOANUDRLIOSQ-DTIWPIAQSA-N. The full InChI is InChI=1S/C43H43N5O13/c44-42-46-39-30(40(57)47-42)45-19-48(39)28-6-2-1-5-23(28)22-10-14-59-43(11-3-4-12-43)38-34(55)33(54)35(56)41(61-38)60-36-26(22)16-27-29(37(36)58-18-21(51)9-13-49)32(53)25-15-20(17-50)7-8-24(25)31(27)52/h1-2,5-8,13,15-16,21-22,33-35,38,41,50-51,54-56H,3-4,9-12,14,17-19H2,(H2,44,47,57)/t21-,22-,33-,34-,35+,38-,41+/m1/s1.
What are the key properties of (3R)-4-[(1R,17R,22R,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-9-(hydroxymethyl)-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]oxy-3-hydroxybutanal?
(3R)-4-[(1R,17R,22R,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-9-(hydroxymethyl)-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]oxy-3-hydroxybutanal has a molecular weight of 837.84 g/mol, XLogP of 0.81, 8 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(1R,17R,22R,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-9-(hydroxymethyl)-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]oxy-3-hydroxybutanal is sourced from PubChem (CID 163174038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).