(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-[2-nitro-4-(2,3,7,8,12,13,17,18-octaethyl-23,24-dihydroporphyrin-5-yl)phenoxy]oxane-3,4,5-triol

C48H59N5O8 — CID 59711631

IUPAC(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-[2-nitro-4-(2,3,7,8,12,13,17,18-octaethyl-23,24-dihydroporphyrin-5-yl)phenoxy]oxane-3,4,5-triol
SMILESCCC1=C(CC)c2nc1cc1[nH]c(cc3[nH]c(cc4nc(c2-c2ccc(O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@@H]5O)c([N+](=O)[O-])c2)C(CC)=C4CC)c(CC)c3CC)c(CC)c1CC
InChIInChI=1S/C48H59N5O8/c1-9-25-27(11-3)35-21-37-29(13-5)31(15-7)43(51-37)42(24-17-18-40(39(19-24)53(58)59)60-48-47(57)46(56)45(55)41(23-54)61-48)44-32(16-8)30(14-6)38(52-44)22-36-28(12-4)26(10-2)34(50-36)20-33(25)49-35/h17-22,41,45-50,54-57H,9-16,23H2,1-8H3/b33-20-,34-20-,35-21-,36-22-,37-21-,38-22-,43-42-,44-42-/t41-,45+,46+,47+,48-/m1/s1
InChIKeyCULSXFVAIOVLTM-PIEUGJPRSA-N
MW834.03 g/mol
LogP8.78
Rot. Bonds13

About (2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-[2-nitro-4-(2,3,7,8,12,13,17,18-octaethyl-23,24-dihydroporphyrin-5-yl)phenoxy]oxane-3,4,5-triol

(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-[2-nitro-4-(2,3,7,8,12,13,17,18-octaethyl-23,24-dihydroporphyrin-5-yl)phenoxy]oxane-3,4,5-triol (PubChem CID 59711631) has the molecular formula C48H59N5O8 and a molecular weight of 834.03 g/mol. Its IUPAC name is (2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-[2-nitro-4-(2,3,7,8,12,13,17,18-octaethyl-23,24-dihydroporphyrin-5-yl)phenoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-[2-nitro-4-(2,3,7,8,12,13,17,18-octaethyl-23,24-dihydroporphyrin-5-yl)phenoxy]oxane-3,4,5-triol
PubChem CID59711631
Molecular FormulaC48H59N5O8
Molecular Weight834.03 g/mol
Exact Mass833.44
IUPAC Name(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-[2-nitro-4-(2,3,7,8,12,13,17,18-octaethyl-23,24-dihydroporphyrin-5-yl)phenoxy]oxane-3,4,5-triol
SMILESCCC1=C(CC)c2nc1cc1[nH]c(cc3[nH]c(cc4nc(c2-c2ccc(O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@@H]5O)c([N+](=O)[O-])c2)C(CC)=C4CC)c(CC)c3CC)c(CC)c1CC
InChIInChI=1S/C48H59N5O8/c1-9-25-27(11-3)35-21-37-29(13-5)31(15-7)43(51-37)42(24-17-18-40(39(19-24)53(58)59)60-48-47(57)46(56)45(55)41(23-54)61-48)44-32(16-8)30(14-6)38(52-44)22-36-28(12-4)26(10-2)34(50-36)20-33(25)49-35/h17-22,41,45-50,54-57H,9-16,23H2,1-8H3/b33-20-,34-20-,35-21-,36-22-,37-21-,38-22-,43-42-,44-42-/t41-,45+,46+,47+,48-/m1/s1
InChIKeyCULSXFVAIOVLTM-PIEUGJPRSA-N
XLogP8.78
TPSA199.88 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.03
LogP ≤ 58.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-hydroxy-4-(4,5,9,10,14,15,19,20-octaethyl-2,21,22,23,24-pentazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16,18(21),19-undecaen-12-yl)phenoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89273705
(2S,3R,4R,5S)-2-(2,4-dinitrophenoxy)-5-(hydroxymethyl)oxolane-3,4-diol
CID 14161009
2,3,7,8,12,13,17,18-octaethyl-15-(2-nitrophenyl)-21,22-dihydroporphyrin
CID 100962403
(2R,3S,4S,5S)-2-(hydroxymethyl)-6-(2-nitrophenoxy)oxane-3,4,5-triol
CID 54014803
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(5-nitrofuran-2-yl)oxyoxane-3,4,5-triol
CID 10424348
(2S,3R,4S,5S,6R)-2-(2-fluoro-4-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 53308502
(3R,4S,5R,6R)-2-(4-deuterio-2-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 54014805
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(6-nitropyren-1-yl)oxyoxane-3,4,5-triol
CID 71430889
2-(hydroxymethyl)-6-(4-isoquinolin-7-yloxy-2-methyl-5-nitrophenoxy)oxane-3,4,5-triol
CID 130469565
(2R,3S,4S,5S,6R)-6-(2,4-dinitrophenoxy)-5-fluoro-2-(hydroxymethyl)oxane-3,4-diol
CID 57496872
(2R,3S,4R,5S,6R)-6-(2,4-dinitrophenoxy)-5-fluoro-2-(hydroxymethyl)oxane-3,4-diol
CID 87761802
(2S,4S,5S)-2-(2-chloro-4-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71182093

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-[2-nitro-4-(2,3,7,8,12,13,17,18-octaethyl-23,24-dihydroporphyrin-5-yl)phenoxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-[2-nitro-4-(2,3,7,8,12,13,17,18-octaethyl-23,24-dihydroporphyrin-5-yl)phenoxy]oxane-3,4,5-triol (CID 59711631) is (2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-[2-nitro-4-(2,3,7,8,12,13,17,18-octaethyl-23,24-dihydroporphyrin-5-yl)phenoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-[2-nitro-4-(2,3,7,8,12,13,17,18-octaethyl-23,24-dihydroporphyrin-5-yl)phenoxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-[2-nitro-4-(2,3,7,8,12,13,17,18-octaethyl-23,24-dihydroporphyrin-5-yl)phenoxy]oxane-3,4,5-triol is CCC1=C(CC)c2nc1cc1[nH]c(cc3[nH]c(cc4nc(c2-c2ccc(O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@@H]5O)c([N+](=O)[O-])c2)C(CC)=C4CC)c(CC)c3CC)c(CC)c1CC.
What is the InChIKey of (2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-[2-nitro-4-(2,3,7,8,12,13,17,18-octaethyl-23,24-dihydroporphyrin-5-yl)phenoxy]oxane-3,4,5-triol?
The InChIKey is CULSXFVAIOVLTM-PIEUGJPRSA-N. The full InChI is InChI=1S/C48H59N5O8/c1-9-25-27(11-3)35-21-37-29(13-5)31(15-7)43(51-37)42(24-17-18-40(39(19-24)53(58)59)60-48-47(57)46(56)45(55)41(23-54)61-48)44-32(16-8)30(14-6)38(52-44)22-36-28(12-4)26(10-2)34(50-36)20-33(25)49-35/h17-22,41,45-50,54-57H,9-16,23H2,1-8H3/b33-20-,34-20-,35-21-,36-22-,37-21-,38-22-,43-42-,44-42-/t41-,45+,46+,47+,48-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-[2-nitro-4-(2,3,7,8,12,13,17,18-octaethyl-23,24-dihydroporphyrin-5-yl)phenoxy]oxane-3,4,5-triol?
(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-[2-nitro-4-(2,3,7,8,12,13,17,18-octaethyl-23,24-dihydroporphyrin-5-yl)phenoxy]oxane-3,4,5-triol has a molecular weight of 834.03 g/mol, XLogP of 8.78, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-[2-nitro-4-(2,3,7,8,12,13,17,18-octaethyl-23,24-dihydroporphyrin-5-yl)phenoxy]oxane-3,4,5-triol is sourced from PubChem (CID 59711631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).