6-[(2R,3S,4S,5R,6R)-2-(21,22-dihydroporphyrin-2-yl)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-2,3,4,5-tetrol

C31H32N4O11 — CID 155899086

IUPAC6-[(2R,3S,4S,5R,6R)-2-(21,22-dihydroporphyrin-2-yl)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-2,3,4,5-tetrol
SMILESOC[C@@]1(c2cc3cc4ccc(cc5nc(cc6nc(cc2[nH]3)C=C6)C=C5)[nH]4)O[C@@H](O)[C@H](O)[C@H](O)[C@@H]1OC1OC(O)C(O)C(O)C1O
InChIInChI=1S/C31H32N4O11/c36-12-31(27(23(38)25(40)29(43)46-31)44-30-26(41)22(37)24(39)28(42)45-30)20-10-19-9-17-4-3-15(33-17)7-13-1-2-14(32-13)8-16-5-6-18(34-16)11-21(20)35-19/h1-11,22-30,33,35-43H,12H2/b13-7-,14-8-,15-7-,16-8-,17-9-,18-11-,19-9-,21-11-/t22?,23-,24?,25+,26?,27-,28?,29+,30?,31-/m0/s1
InChIKeyKATHOUJRKQDYEG-FJXLSGMVSA-N
MW636.61 g/mol
LogP-0.94
Rot. Bonds4

About 6-[(2R,3S,4S,5R,6R)-2-(21,22-dihydroporphyrin-2-yl)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-2,3,4,5-tetrol

6-[(2R,3S,4S,5R,6R)-2-(21,22-dihydroporphyrin-2-yl)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-2,3,4,5-tetrol (PubChem CID 155899086) has the molecular formula C31H32N4O11 and a molecular weight of 636.61 g/mol. Its IUPAC name is 6-[(2R,3S,4S,5R,6R)-2-(21,22-dihydroporphyrin-2-yl)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name6-[(2R,3S,4S,5R,6R)-2-(21,22-dihydroporphyrin-2-yl)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-2,3,4,5-tetrol
PubChem CID155899086
Molecular FormulaC31H32N4O11
Molecular Weight636.61 g/mol
Exact Mass636.21
IUPAC Name6-[(2R,3S,4S,5R,6R)-2-(21,22-dihydroporphyrin-2-yl)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-2,3,4,5-tetrol
SMILESOC[C@@]1(c2cc3cc4ccc(cc5nc(cc6nc(cc2[nH]3)C=C6)C=C5)[nH]4)O[C@@H](O)[C@H](O)[C@H](O)[C@@H]1OC1OC(O)C(O)C(O)C1O
InChIInChI=1S/C31H32N4O11/c36-12-31(27(23(38)25(40)29(43)46-31)44-30-26(41)22(37)24(39)28(42)45-30)20-10-19-9-17-4-3-15(33-17)7-13-1-2-14(32-13)8-16-5-6-18(34-16)11-21(20)35-19/h1-11,22-30,33,35-43H,12H2/b13-7-,14-8-,15-7-,16-8-,17-9-,18-11-,19-9-,21-11-/t22?,23-,24?,25+,26?,27-,28?,29+,30?,31-/m0/s1
InChIKeyKATHOUJRKQDYEG-FJXLSGMVSA-N
XLogP-0.94
TPSA246.89 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500636.61
LogP ≤ 5-0.94
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Analyze 6-[(2R,3S,4S,5R,6R)-2-(21,22-dihydroporphyrin-2-yl)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-2,3,4,5-tetrol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(2R,3S,4S,5R,6R)-2-(21,22-dihydroporphyrin-2-yl)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-2,3,4,5-tetrol?
The IUPAC name of 6-[(2R,3S,4S,5R,6R)-2-(21,22-dihydroporphyrin-2-yl)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-2,3,4,5-tetrol (CID 155899086) is 6-[(2R,3S,4S,5R,6R)-2-(21,22-dihydroporphyrin-2-yl)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-2,3,4,5-tetrol.
What is the SMILES notation for 6-[(2R,3S,4S,5R,6R)-2-(21,22-dihydroporphyrin-2-yl)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-2,3,4,5-tetrol?
The canonical SMILES for 6-[(2R,3S,4S,5R,6R)-2-(21,22-dihydroporphyrin-2-yl)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-2,3,4,5-tetrol is OC[C@@]1(c2cc3cc4ccc(cc5nc(cc6nc(cc2[nH]3)C=C6)C=C5)[nH]4)O[C@@H](O)[C@H](O)[C@H](O)[C@@H]1OC1OC(O)C(O)C(O)C1O.
What is the InChIKey of 6-[(2R,3S,4S,5R,6R)-2-(21,22-dihydroporphyrin-2-yl)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-2,3,4,5-tetrol?
The InChIKey is KATHOUJRKQDYEG-FJXLSGMVSA-N. The full InChI is InChI=1S/C31H32N4O11/c36-12-31(27(23(38)25(40)29(43)46-31)44-30-26(41)22(37)24(39)28(42)45-30)20-10-19-9-17-4-3-15(33-17)7-13-1-2-14(32-13)8-16-5-6-18(34-16)11-21(20)35-19/h1-11,22-30,33,35-43H,12H2/b13-7-,14-8-,15-7-,16-8-,17-9-,18-11-,19-9-,21-11-/t22?,23-,24?,25+,26?,27-,28?,29+,30?,31-/m0/s1.
What are the key properties of 6-[(2R,3S,4S,5R,6R)-2-(21,22-dihydroporphyrin-2-yl)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-2,3,4,5-tetrol?
6-[(2R,3S,4S,5R,6R)-2-(21,22-dihydroporphyrin-2-yl)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-2,3,4,5-tetrol has a molecular weight of 636.61 g/mol, XLogP of -0.94, 4 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R,3S,4S,5R,6R)-2-(21,22-dihydroporphyrin-2-yl)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-2,3,4,5-tetrol is sourced from PubChem (CID 155899086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).