2-(hydroxymethyl)-6-[3-[10,15,20-tris[2,3,5,6-tetrafluoro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol

C68H58F12N4O21S3 — CID 154937628

About 2-(hydroxymethyl)-6-[3-[10,15,20-tris[2,3,5,6-tetrafluoro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol

2-(hydroxymethyl)-6-[3-[10,15,20-tris[2,3,5,6-tetrafluoro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol (PubChem CID 154937628) has the molecular formula C68H58F12N4O21S3 and a molecular weight of 1591.40 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-[3-[10,15,20-tris[2,3,5,6-tetrafluoro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-(hydroxymethyl)-6-[3-[10,15,20-tris[2,3,5,6-tetrafluoro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol
• PubChem CID: 154937628
• Molecular Formula: C68H58F12N4O21S3
• Molecular Weight: 1591.40 g/mol
• Exact Mass: 1590.26
• IUPAC Name: 2-(hydroxymethyl)-6-[3-[10,15,20-tris[2,3,5,6-tetrafluoro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol
• SMILES: OCC1OC(Oc2cccc(-c3c4nc(c(-c5c(F)c(F)c(SC6OC(CO)C(O)C(O)C6O)c(F)c5F)c5ccc([nH]5)c(-c5c(F)c(F)c(SC6OC(CO)C(O)C(O)C6O)c(F)c5F)c5nc(c(-c6c(F)c(F)c(SC7OC(CO)C(O)C(O)C7O)c(F)c6F)c6ccc3[nH]6)C=C5)C=C4)c2)C(O)C(O)C1O
• InChI: InChI=1S/C68H58F12N4O21S3/c69-38-35(39(70)45(76)62(44(38)75)106-66-59(98)55(94)51(90)28(14-86)103-66)32-21-6-4-19(81-21)31(17-2-1-3-18(12-17)101-65-58(97)54(93)50(89)27(13-85)102-65)20-5-7-22(82-20)33(36-40(71)46(77)63(47(78)41(36)72)107-67-60(99)56(95)52(91)29(15-87)104-67)24-9-11-26(84-24)34(25-10-8-23(32)83-25)37-42(73)48(79)64(49(80)43(37)74)108-68-61(100)57(96)53(92)30(16-88)105-68/h1-12,27-30,50-61,65-68,81,84-100H,13-16H2/b31-19-,31-20-,32-21+,32-23+,33-22+,33-24+,34-25+,34-26+
• InChIKey: UVIAOEFOXXWMOH-XCLJCSFASA-N
• XLogP: 3.85
• TPSA: 427.19 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 26
• Rotatable Bonds: 16
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1591.40
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-[3-[10,15,20-tris[2,3,5,6-tetrafluoro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol?

The IUPAC name of 2-(hydroxymethyl)-6-[3-[10,15,20-tris[2,3,5,6-tetrafluoro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol (CID 154937628) is 2-(hydroxymethyl)-6-[3-[10,15,20-tris[2,3,5,6-tetrafluoro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol.

What is the SMILES notation for 2-(hydroxymethyl)-6-[3-[10,15,20-tris[2,3,5,6-tetrafluoro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol?

The canonical SMILES for 2-(hydroxymethyl)-6-[3-[10,15,20-tris[2,3,5,6-tetrafluoro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol is OCC1OC(Oc2cccc(-c3c4nc(c(-c5c(F)c(F)c(SC6OC(CO)C(O)C(O)C6O)c(F)c5F)c5ccc([nH]5)c(-c5c(F)c(F)c(SC6OC(CO)C(O)C(O)C6O)c(F)c5F)c5nc(c(-c6c(F)c(F)c(SC7OC(CO)C(O)C(O)C7O)c(F)c6F)c6ccc3[nH]6)C=C5)C=C4)c2)C(O)C(O)C1O.

What is the InChIKey of 2-(hydroxymethyl)-6-[3-[10,15,20-tris[2,3,5,6-tetrafluoro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol?

The InChIKey is UVIAOEFOXXWMOH-XCLJCSFASA-N. The full InChI is InChI=1S/C68H58F12N4O21S3/c69-38-35(39(70)45(76)62(44(38)75)106-66-59(98)55(94)51(90)28(14-86)103-66)32-21-6-4-19(81-21)31(17-2-1-3-18(12-17)101-65-58(97)54(93)50(89)27(13-85)102-65)20-5-7-22(82-20)33(36-40(71)46(77)63(47(78)41(36)72)107-67-60(99)56(95)52(91)29(15-87)104-67)24-9-11-26(84-24)34(25-10-8-23(32)83-25)37-42(73)48(79)64(49(80)43(37)74)108-68-61(100)57(96)53(92)30(16-88)105-68/h1-12,27-30,50-61,65-68,81,84-100H,13-16H2/b31-19-,31-20-,32-21+,32-23+,33-22+,33-24+,34-25+,34-26+.

What are the key properties of 2-(hydroxymethyl)-6-[3-[10,15,20-tris[2,3,5,6-tetrafluoro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol?

2-(hydroxymethyl)-6-[3-[10,15,20-tris[2,3,5,6-tetrafluoro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol has a molecular weight of 1591.40 g/mol, XLogP of 3.85, 16 rotatable bonds, 18 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(hydroxymethyl)-6-[3-[10,15,20-tris[2,3,5,6-tetrafluoro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol is sourced from PubChem (CID 154937628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).