(2S,3R,4R,5R)-4-methoxy-5-[10,15,20-tris[(2R,3R,4R,5S)-4,5-dihydroxy-3-methoxyoxolan-2-yl]-21,24-dihydroporphyrin-5-yl]oxolane-2,3-diol

C40H46N4O16 — CID 101062988

IUPAC(2S,3R,4R,5R)-4-methoxy-5-[10,15,20-tris[(2R,3R,4R,5S)-4,5-dihydroxy-3-methoxyoxolan-2-yl]-21,24-dihydroporphyrin-5-yl]oxolane-2,3-diol
SMILESCO[C@@H]1[C@@H](O)[C@@H](O)O[C@@H]1c1c2nc(c([C@H]3O[C@H](O)[C@H](O)[C@H]3OC)c3ccc([nH]3)c([C@H]3O[C@H](O)[C@H](O)[C@H]3OC)c3ccc([nH]3)c([C@H]3O[C@H](O)[C@H](O)[C@H]3OC)c3nc1C=C3)C=C2
InChIInChI=1S/C40H46N4O16/c1-53-33-25(45)37(49)57-29(33)21-13-5-7-15(41-13)22(30-34(54-2)26(46)38(50)58-30)17-9-11-19(43-17)24(32-36(56-4)28(48)40(52)60-32)20-12-10-18(44-20)23(16-8-6-14(21)42-16)31-35(55-3)27(47)39(51)59-31/h5-12,25-42,45-52H,1-4H3/b21-13+,21-14+,22-15+,22-17+,23-16+,23-18+,24-19+,24-20+/t25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39+,40+/m1/s1
InChIKeyHRDXOCKNVRFXDU-QRSFZGPFSA-N
MW838.82 g/mol
LogP-0.28
Rot. Bonds8

About (2S,3R,4R,5R)-4-methoxy-5-[10,15,20-tris[(2R,3R,4R,5S)-4,5-dihydroxy-3-methoxyoxolan-2-yl]-21,24-dihydroporphyrin-5-yl]oxolane-2,3-diol

(2S,3R,4R,5R)-4-methoxy-5-[10,15,20-tris[(2R,3R,4R,5S)-4,5-dihydroxy-3-methoxyoxolan-2-yl]-21,24-dihydroporphyrin-5-yl]oxolane-2,3-diol (PubChem CID 101062988) has the molecular formula C40H46N4O16 and a molecular weight of 838.82 g/mol. Its IUPAC name is (2S,3R,4R,5R)-4-methoxy-5-[10,15,20-tris[(2R,3R,4R,5S)-4,5-dihydroxy-3-methoxyoxolan-2-yl]-21,24-dihydroporphyrin-5-yl]oxolane-2,3-diol.

Molecular Properties

Compound Name(2S,3R,4R,5R)-4-methoxy-5-[10,15,20-tris[(2R,3R,4R,5S)-4,5-dihydroxy-3-methoxyoxolan-2-yl]-21,24-dihydroporphyrin-5-yl]oxolane-2,3-diol
PubChem CID101062988
Molecular FormulaC40H46N4O16
Molecular Weight838.82 g/mol
Exact Mass838.29
IUPAC Name(2S,3R,4R,5R)-4-methoxy-5-[10,15,20-tris[(2R,3R,4R,5S)-4,5-dihydroxy-3-methoxyoxolan-2-yl]-21,24-dihydroporphyrin-5-yl]oxolane-2,3-diol
SMILESCO[C@@H]1[C@@H](O)[C@@H](O)O[C@@H]1c1c2nc(c([C@H]3O[C@H](O)[C@H](O)[C@H]3OC)c3ccc([nH]3)c([C@H]3O[C@H](O)[C@H](O)[C@H]3OC)c3ccc([nH]3)c([C@H]3O[C@H](O)[C@H](O)[C@H]3OC)c3nc1C=C3)C=C2
InChIInChI=1S/C40H46N4O16/c1-53-33-25(45)37(49)57-29(33)21-13-5-7-15(41-13)22(30-34(54-2)26(46)38(50)58-30)17-9-11-19(43-17)24(32-36(56-4)28(48)40(52)60-32)20-12-10-18(44-20)23(16-8-6-14(21)42-16)31-35(55-3)27(47)39(51)59-31/h5-12,25-42,45-52H,1-4H3/b21-13+,21-14+,22-15+,22-17+,23-16+,23-18+,24-19+,24-20+/t25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39+,40+/m1/s1
InChIKeyHRDXOCKNVRFXDU-QRSFZGPFSA-N
XLogP-0.28
TPSA293.04 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500838.82
LogP ≤ 5-0.28
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Analyze (2S,3R,4R,5R)-4-methoxy-5-[10,15,20-tris[(2R,3R,4R,5S)-4,5-dihydroxy-3-methoxyoxolan-2-yl]-21,24-dihydroporphyrin-5-yl]oxolane-2,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-4-methoxy-5-[10,15,20-tris[(2R,3R,4R,5S)-4,5-dihydroxy-3-methoxyoxolan-2-yl]-21,24-dihydroporphyrin-5-yl]oxolane-2,3-diol?
The IUPAC name of (2S,3R,4R,5R)-4-methoxy-5-[10,15,20-tris[(2R,3R,4R,5S)-4,5-dihydroxy-3-methoxyoxolan-2-yl]-21,24-dihydroporphyrin-5-yl]oxolane-2,3-diol (CID 101062988) is (2S,3R,4R,5R)-4-methoxy-5-[10,15,20-tris[(2R,3R,4R,5S)-4,5-dihydroxy-3-methoxyoxolan-2-yl]-21,24-dihydroporphyrin-5-yl]oxolane-2,3-diol.
What is the SMILES notation for (2S,3R,4R,5R)-4-methoxy-5-[10,15,20-tris[(2R,3R,4R,5S)-4,5-dihydroxy-3-methoxyoxolan-2-yl]-21,24-dihydroporphyrin-5-yl]oxolane-2,3-diol?
The canonical SMILES for (2S,3R,4R,5R)-4-methoxy-5-[10,15,20-tris[(2R,3R,4R,5S)-4,5-dihydroxy-3-methoxyoxolan-2-yl]-21,24-dihydroporphyrin-5-yl]oxolane-2,3-diol is CO[C@@H]1[C@@H](O)[C@@H](O)O[C@@H]1c1c2nc(c([C@H]3O[C@H](O)[C@H](O)[C@H]3OC)c3ccc([nH]3)c([C@H]3O[C@H](O)[C@H](O)[C@H]3OC)c3ccc([nH]3)c([C@H]3O[C@H](O)[C@H](O)[C@H]3OC)c3nc1C=C3)C=C2.
What is the InChIKey of (2S,3R,4R,5R)-4-methoxy-5-[10,15,20-tris[(2R,3R,4R,5S)-4,5-dihydroxy-3-methoxyoxolan-2-yl]-21,24-dihydroporphyrin-5-yl]oxolane-2,3-diol?
The InChIKey is HRDXOCKNVRFXDU-QRSFZGPFSA-N. The full InChI is InChI=1S/C40H46N4O16/c1-53-33-25(45)37(49)57-29(33)21-13-5-7-15(41-13)22(30-34(54-2)26(46)38(50)58-30)17-9-11-19(43-17)24(32-36(56-4)28(48)40(52)60-32)20-12-10-18(44-20)23(16-8-6-14(21)42-16)31-35(55-3)27(47)39(51)59-31/h5-12,25-42,45-52H,1-4H3/b21-13+,21-14+,22-15+,22-17+,23-16+,23-18+,24-19+,24-20+/t25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39+,40+/m1/s1.
What are the key properties of (2S,3R,4R,5R)-4-methoxy-5-[10,15,20-tris[(2R,3R,4R,5S)-4,5-dihydroxy-3-methoxyoxolan-2-yl]-21,24-dihydroporphyrin-5-yl]oxolane-2,3-diol?
(2S,3R,4R,5R)-4-methoxy-5-[10,15,20-tris[(2R,3R,4R,5S)-4,5-dihydroxy-3-methoxyoxolan-2-yl]-21,24-dihydroporphyrin-5-yl]oxolane-2,3-diol has a molecular weight of 838.82 g/mol, XLogP of -0.28, 8 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R)-4-methoxy-5-[10,15,20-tris[(2R,3R,4R,5S)-4,5-dihydroxy-3-methoxyoxolan-2-yl]-21,24-dihydroporphyrin-5-yl]oxolane-2,3-diol is sourced from PubChem (CID 101062988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).