71-hydroxychlorophyllide a2

C₃₅H₃₀MgN₄O₆-2 — CID 146037420

About 71-hydroxychlorophyllide a2

71-hydroxychlorophyllide a2 (PubChem CID 146037420) has the molecular formula C₃₅H₃₀MgN₄O₆-2 and a molecular weight of 626.95 g/mol. Its IUPAC name is magnesium 3-[(21S,22S)-11,16-bis(ethenyl)-12-(hydroxymethyl)-3-methoxycarbonyl-17,21,26-trimethyl-4-oxido-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),3,5(26),8,10(25),11,13,15,17,19-undecaen-22-yl]propanoate.

Molecular Properties

• Compound Name: 71-hydroxychlorophyllide a2
• PubChem CID: 146037420
• Molecular Formula: C₃₅H₃₀MgN₄O₆-2
• Molecular Weight: 626.95 g/mol
• Exact Mass: 626.20
• IUPAC Name: magnesium 3-[(21S,22S)-11,16-bis(ethenyl)-12-(hydroxymethyl)-3-methoxycarbonyl-17,21,26-trimethyl-4-oxido-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),3,5(26),8,10(25),11,13,15,17,19-undecaen-22-yl]propanoate
• SMILES: C=CC1=C(CO)c2cc3[n-]c(cc4nc(c5c6[n-]c(cc1n2)c(C)c6C([O-])=C5C(=O)OC)[C@@H](CCC(=O)[O-])[C@@H]4C)c(C)c3C=C.[Mg+2]
• InChI: InChI=1S/C35H34N4O6.Mg/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22;/h7-8,11-13,16,20,40H,1-2,9-10,14H2,3-6H3,(H4,36,37,38,39,41,42,43,44);/q;+2/p-4/t16-,20-;/m0./s1
• InChIKey: DSGUJPJFJTUUPR-XXRBRTKDSA-J
• XLogP: 2.67
• TPSA: 163.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.95
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 71-hydroxychlorophyllide a2?

The IUPAC name of 71-hydroxychlorophyllide a2 (CID 146037420) is magnesium 3-[(21S,22S)-11,16-bis(ethenyl)-12-(hydroxymethyl)-3-methoxycarbonyl-17,21,26-trimethyl-4-oxido-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),3,5(26),8,10(25),11,13,15,17,19-undecaen-22-yl]propanoate.

What is the SMILES notation for 71-hydroxychlorophyllide a2?

The canonical SMILES for 71-hydroxychlorophyllide a2 is C=CC1=C(CO)c2cc3[n-]c(cc4nc(c5c6[n-]c(cc1n2)c(C)c6C([O-])=C5C(=O)OC)[C@@H](CCC(=O)[O-])[C@@H]4C)c(C)c3C=C.[Mg+2].

What is the InChIKey of 71-hydroxychlorophyllide a2?

The InChIKey is DSGUJPJFJTUUPR-XXRBRTKDSA-J. The full InChI is InChI=1S/C35H34N4O6.Mg/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22;/h7-8,11-13,16,20,40H,1-2,9-10,14H2,3-6H3,(H4,36,37,38,39,41,42,43,44);/q;+2/p-4/t16-,20-;/m0./s1.

What are the key properties of 71-hydroxychlorophyllide a2?

71-hydroxychlorophyllide a2 has a molecular weight of 626.95 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 71-hydroxychlorophyllide a2 is sourced from PubChem (CID 146037420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146037420 — identifiers, structure, computed properties (public domain)

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