(3R)-4-[[(1R,17S,18R,22S,23R,24R,25S)-25-[(2S)-2-[6-amino-5-[(cyclopentylamino)methyl]-1,2-dihydropyridin-4-yl]-3-hydroxypropoxy]-17-[2-[(2R,4S,5S)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-23,24-dihydroxy-9-(hydroxymethyl)-18-(3-hydroxypropyl)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaen-4-yl]oxy]-3-hydroxybutanal

C56H72N8O15 — CID 163139983

IUPAC(3R)-4-[[(1R,17S,18R,22S,23R,24R,25S)-25-[(2S)-2-[6-amino-5-[(cyclopentylamino)methyl]-1,2-dihydropyridin-4-yl]-3-hydroxypropoxy]-17-[2-[(2R,4S,5S)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-23,24-dihydroxy-9-(hydroxymethyl)-18-(3-hydroxypropyl)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaen-4-yl]oxy]-3-hydroxybutanal
SMILESNC1=C(CNC2CCCC2)C([C@@H](CO)CO[C@@H]2[C@H]3Oc4c(cc5c(c4OC[C@H](O)CC=O)C(=O)c4cc(CO)ccc4C5=O)[C@H](c4ccccc4N4CN[C@@H]5C(=O)N[C@H](N)N[C@H]54)[C@@H](CCCO)COC[C@H](O3)[C@H](O)[C@H]2O)=CCN1
InChIInChI=1S/C56H72N8O15/c57-52-39(20-60-31-7-1-2-8-31)33(13-15-59-52)30(22-68)24-76-51-48(73)47(72)41-26-75-23-29(6-5-16-65)42(35-9-3-4-10-40(35)64-27-61-44-53(64)62-56(58)63-54(44)74)38-19-37-43(46(71)36-18-28(21-67)11-12-34(36)45(37)70)50(49(38)79-55(51)78-41)77-25-32(69)14-17-66/h3-4,9-13,17-19,29-32,41-42,44,47-48,51,53,55-56,59-62,65,67-69,72-73H,1-2,5-8,14-16,20-27,57-58H2,(H,63,74)/t29-,30-,32+,41-,42-,44-,47-,48+,51-,53-,55+,56+/m0/s1
InChIKeyJLGFYZJZAYTIQB-NMLOMSHPSA-N
MW1097.23 g/mol
LogP-1.09
Rot. Bonds19

About (3R)-4-[[(1R,17S,18R,22S,23R,24R,25S)-25-[(2S)-2-[6-amino-5-[(cyclopentylamino)methyl]-1,2-dihydropyridin-4-yl]-3-hydroxypropoxy]-17-[2-[(2R,4S,5S)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-23,24-dihydroxy-9-(hydroxymethyl)-18-(3-hydroxypropyl)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaen-4-yl]oxy]-3-hydroxybutanal

(3R)-4-[[(1R,17S,18R,22S,23R,24R,25S)-25-[(2S)-2-[6-amino-5-[(cyclopentylamino)methyl]-1,2-dihydropyridin-4-yl]-3-hydroxypropoxy]-17-[2-[(2R,4S,5S)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-23,24-dihydroxy-9-(hydroxymethyl)-18-(3-hydroxypropyl)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaen-4-yl]oxy]-3-hydroxybutanal (PubChem CID 163139983) has the molecular formula C56H72N8O15 and a molecular weight of 1097.23 g/mol. Its IUPAC name is (3R)-4-[[(1R,17S,18R,22S,23R,24R,25S)-25-[(2S)-2-[6-amino-5-[(cyclopentylamino)methyl]-1,2-dihydropyridin-4-yl]-3-hydroxypropoxy]-17-[2-[(2R,4S,5S)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-23,24-dihydroxy-9-(hydroxymethyl)-18-(3-hydroxypropyl)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaen-4-yl]oxy]-3-hydroxybutanal.

Molecular Properties

Compound Name(3R)-4-[[(1R,17S,18R,22S,23R,24R,25S)-25-[(2S)-2-[6-amino-5-[(cyclopentylamino)methyl]-1,2-dihydropyridin-4-yl]-3-hydroxypropoxy]-17-[2-[(2R,4S,5S)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-23,24-dihydroxy-9-(hydroxymethyl)-18-(3-hydroxypropyl)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaen-4-yl]oxy]-3-hydroxybutanal
PubChem CID163139983
Molecular FormulaC56H72N8O15
Molecular Weight1097.23 g/mol
Exact Mass1096.51
IUPAC Name(3R)-4-[[(1R,17S,18R,22S,23R,24R,25S)-25-[(2S)-2-[6-amino-5-[(cyclopentylamino)methyl]-1,2-dihydropyridin-4-yl]-3-hydroxypropoxy]-17-[2-[(2R,4S,5S)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-23,24-dihydroxy-9-(hydroxymethyl)-18-(3-hydroxypropyl)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaen-4-yl]oxy]-3-hydroxybutanal
SMILESNC1=C(CNC2CCCC2)C([C@@H](CO)CO[C@@H]2[C@H]3Oc4c(cc5c(c4OC[C@H](O)CC=O)C(=O)c4cc(CO)ccc4C5=O)[C@H](c4ccccc4N4CN[C@@H]5C(=O)N[C@H](N)N[C@H]54)[C@@H](CCCO)COC[C@H](O3)[C@H](O)[C@H]2O)=CCN1
InChIInChI=1S/C56H72N8O15/c57-52-39(20-60-31-7-1-2-8-31)33(13-15-59-52)30(22-68)24-76-51-48(73)47(72)41-26-75-23-29(6-5-16-65)42(35-9-3-4-10-40(35)64-27-61-44-53(64)62-56(58)63-54(44)74)38-19-37-43(46(71)36-18-28(21-67)11-12-34(36)45(37)70)50(49(38)79-55(51)78-41)77-25-32(69)14-17-66/h3-4,9-13,17-19,29-32,41-42,44,47-48,51,53,55-56,59-62,65,67-69,72-73H,1-2,5-8,14-16,20-27,57-58H2,(H,63,74)/t29-,30-,32+,41-,42-,44-,47-,48+,51-,53-,55+,56+/m0/s1
InChIKeyJLGFYZJZAYTIQB-NMLOMSHPSA-N
XLogP-1.09
TPSA351.24 Ų
H-Bond Donors13
H-Bond Acceptors22
Rotatable Bonds19
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001097.23
LogP ≤ 5-1.09
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze (3R)-4-[[(1R,17S,18R,22S,23R,24R,25S)-25-[(2S)-2-[6-amino-5-[(cyclopentylamino)methyl]-1,2-dihydropyridin-4-yl]-3-hydroxypropoxy]-17-[2-[(2R,4S,5S)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-23,24-dihydroxy-9-(hydroxymethyl)-18-(3-hydroxypropyl)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaen-4-yl]oxy]-3-hydroxybutanal with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[[(1R,17S,18R,22S,23R,24R,25S)-25-[(2S)-2-[6-amino-5-[(cyclopentylamino)methyl]-1,2-dihydropyridin-4-yl]-3-hydroxypropoxy]-17-[2-[(2R,4S,5S)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-23,24-dihydroxy-9-(hydroxymethyl)-18-(3-hydroxypropyl)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaen-4-yl]oxy]-3-hydroxybutanal?
The IUPAC name of (3R)-4-[[(1R,17S,18R,22S,23R,24R,25S)-25-[(2S)-2-[6-amino-5-[(cyclopentylamino)methyl]-1,2-dihydropyridin-4-yl]-3-hydroxypropoxy]-17-[2-[(2R,4S,5S)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-23,24-dihydroxy-9-(hydroxymethyl)-18-(3-hydroxypropyl)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaen-4-yl]oxy]-3-hydroxybutanal (CID 163139983) is (3R)-4-[[(1R,17S,18R,22S,23R,24R,25S)-25-[(2S)-2-[6-amino-5-[(cyclopentylamino)methyl]-1,2-dihydropyridin-4-yl]-3-hydroxypropoxy]-17-[2-[(2R,4S,5S)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-23,24-dihydroxy-9-(hydroxymethyl)-18-(3-hydroxypropyl)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaen-4-yl]oxy]-3-hydroxybutanal.
What is the SMILES notation for (3R)-4-[[(1R,17S,18R,22S,23R,24R,25S)-25-[(2S)-2-[6-amino-5-[(cyclopentylamino)methyl]-1,2-dihydropyridin-4-yl]-3-hydroxypropoxy]-17-[2-[(2R,4S,5S)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-23,24-dihydroxy-9-(hydroxymethyl)-18-(3-hydroxypropyl)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaen-4-yl]oxy]-3-hydroxybutanal?
The canonical SMILES for (3R)-4-[[(1R,17S,18R,22S,23R,24R,25S)-25-[(2S)-2-[6-amino-5-[(cyclopentylamino)methyl]-1,2-dihydropyridin-4-yl]-3-hydroxypropoxy]-17-[2-[(2R,4S,5S)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-23,24-dihydroxy-9-(hydroxymethyl)-18-(3-hydroxypropyl)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaen-4-yl]oxy]-3-hydroxybutanal is NC1=C(CNC2CCCC2)C([C@@H](CO)CO[C@@H]2[C@H]3Oc4c(cc5c(c4OC[C@H](O)CC=O)C(=O)c4cc(CO)ccc4C5=O)[C@H](c4ccccc4N4CN[C@@H]5C(=O)N[C@H](N)N[C@H]54)[C@@H](CCCO)COC[C@H](O3)[C@H](O)[C@H]2O)=CCN1.
What is the InChIKey of (3R)-4-[[(1R,17S,18R,22S,23R,24R,25S)-25-[(2S)-2-[6-amino-5-[(cyclopentylamino)methyl]-1,2-dihydropyridin-4-yl]-3-hydroxypropoxy]-17-[2-[(2R,4S,5S)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-23,24-dihydroxy-9-(hydroxymethyl)-18-(3-hydroxypropyl)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaen-4-yl]oxy]-3-hydroxybutanal?
The InChIKey is JLGFYZJZAYTIQB-NMLOMSHPSA-N. The full InChI is InChI=1S/C56H72N8O15/c57-52-39(20-60-31-7-1-2-8-31)33(13-15-59-52)30(22-68)24-76-51-48(73)47(72)41-26-75-23-29(6-5-16-65)42(35-9-3-4-10-40(35)64-27-61-44-53(64)62-56(58)63-54(44)74)38-19-37-43(46(71)36-18-28(21-67)11-12-34(36)45(37)70)50(49(38)79-55(51)78-41)77-25-32(69)14-17-66/h3-4,9-13,17-19,29-32,41-42,44,47-48,51,53,55-56,59-62,65,67-69,72-73H,1-2,5-8,14-16,20-27,57-58H2,(H,63,74)/t29-,30-,32+,41-,42-,44-,47-,48+,51-,53-,55+,56+/m0/s1.
What are the key properties of (3R)-4-[[(1R,17S,18R,22S,23R,24R,25S)-25-[(2S)-2-[6-amino-5-[(cyclopentylamino)methyl]-1,2-dihydropyridin-4-yl]-3-hydroxypropoxy]-17-[2-[(2R,4S,5S)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-23,24-dihydroxy-9-(hydroxymethyl)-18-(3-hydroxypropyl)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaen-4-yl]oxy]-3-hydroxybutanal?
(3R)-4-[[(1R,17S,18R,22S,23R,24R,25S)-25-[(2S)-2-[6-amino-5-[(cyclopentylamino)methyl]-1,2-dihydropyridin-4-yl]-3-hydroxypropoxy]-17-[2-[(2R,4S,5S)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-23,24-dihydroxy-9-(hydroxymethyl)-18-(3-hydroxypropyl)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaen-4-yl]oxy]-3-hydroxybutanal has a molecular weight of 1097.23 g/mol, XLogP of -1.09, 19 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[[(1R,17S,18R,22S,23R,24R,25S)-25-[(2S)-2-[6-amino-5-[(cyclopentylamino)methyl]-1,2-dihydropyridin-4-yl]-3-hydroxypropoxy]-17-[2-[(2R,4S,5S)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-23,24-dihydroxy-9-(hydroxymethyl)-18-(3-hydroxypropyl)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaen-4-yl]oxy]-3-hydroxybutanal is sourced from PubChem (CID 163139983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).