methyl (1R,2S,3S,7S,8S,9Z,13S,14Z,17R,18R)-7,18-bis(2-methoxy-2-oxoethyl)-3,8,13,17-tetrakis(3-methoxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-2-carboxylate

C51H72N4O14 — CID 58003395

IUPACmethyl (1R,2S,3S,7S,8S,9Z,13S,14Z,17R,18R)-7,18-bis(2-methoxy-2-oxoethyl)-3,8,13,17-tetrakis(3-methoxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-2-carboxylate
SMILESCOC(=O)CC[C@@H]1/C2=C(\C)C3=NC([C@H](CC(=O)OC)[C@@]3(C)CCC(=O)OC)[C@]3(C)N=C(C(C)=C4N/C(=C\C(=N2)C1(C)C)[C@@H](CCC(=O)OC)[C@]4(C)CC(=O)OC)[C@@H](CCC(=O)OC)[C@]3(C)C(=O)OC
InChIInChI=1S/C51H72N4O14/c1-27-41-30(17-20-36(57)64-10)47(3,4)34(53-41)25-33-29(16-19-35(56)63-9)49(6,26-40(61)68-14)44(52-33)28(2)42-31(18-21-37(58)65-11)50(7,46(62)69-15)51(8,55-42)45-32(24-39(60)67-13)48(5,43(27)54-45)23-22-38(59)66-12/h25,29-32,45,52H,16-24,26H2,1-15H3/b33-25-,41-27-,44-28?/t29-,30-,31-,32+,45?,48-,49+,50-,51+/m1/s1
InChIKeyRDIHKDGMAVEQOV-DAEFUNLVSA-N
MW965.15 g/mol
LogP6.15
Rot. Bonds17

About methyl (1R,2S,3S,7S,8S,9Z,13S,14Z,17R,18R)-7,18-bis(2-methoxy-2-oxoethyl)-3,8,13,17-tetrakis(3-methoxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-2-carboxylate

methyl (1R,2S,3S,7S,8S,9Z,13S,14Z,17R,18R)-7,18-bis(2-methoxy-2-oxoethyl)-3,8,13,17-tetrakis(3-methoxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-2-carboxylate (PubChem CID 58003395) has the molecular formula C51H72N4O14 and a molecular weight of 965.15 g/mol. Its IUPAC name is methyl (1R,2S,3S,7S,8S,9Z,13S,14Z,17R,18R)-7,18-bis(2-methoxy-2-oxoethyl)-3,8,13,17-tetrakis(3-methoxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3S,7S,8S,9Z,13S,14Z,17R,18R)-7,18-bis(2-methoxy-2-oxoethyl)-3,8,13,17-tetrakis(3-methoxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-2-carboxylate
PubChem CID58003395
Molecular FormulaC51H72N4O14
Molecular Weight965.15 g/mol
Exact Mass964.50
IUPAC Namemethyl (1R,2S,3S,7S,8S,9Z,13S,14Z,17R,18R)-7,18-bis(2-methoxy-2-oxoethyl)-3,8,13,17-tetrakis(3-methoxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-2-carboxylate
SMILESCOC(=O)CC[C@@H]1/C2=C(\C)C3=NC([C@H](CC(=O)OC)[C@@]3(C)CCC(=O)OC)[C@]3(C)N=C(C(C)=C4N/C(=C\C(=N2)C1(C)C)[C@@H](CCC(=O)OC)[C@]4(C)CC(=O)OC)[C@@H](CCC(=O)OC)[C@]3(C)C(=O)OC
InChIInChI=1S/C51H72N4O14/c1-27-41-30(17-20-36(57)64-10)47(3,4)34(53-41)25-33-29(16-19-35(56)63-9)49(6,26-40(61)68-14)44(52-33)28(2)42-31(18-21-37(58)65-11)50(7,46(62)69-15)51(8,55-42)45-32(24-39(60)67-13)48(5,43(27)54-45)23-22-38(59)66-12/h25,29-32,45,52H,16-24,26H2,1-15H3/b33-25-,41-27-,44-28?/t29-,30-,31-,32+,45?,48-,49+,50-,51+/m1/s1
InChIKeyRDIHKDGMAVEQOV-DAEFUNLVSA-N
XLogP6.15
TPSA233.21 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500965.15
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (1R,2S,3S,7S,8S,9Z,13S,14Z,17R,18R)-7,18-bis(2-methoxy-2-oxoethyl)-3,8,13,17-tetrakis(3-methoxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-2-carboxylate with MolForge

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Related Compounds

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3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-2,7-bis(2-amino-2-oxoethyl)-3,13,17-tris(2-carboxylatoethyl)-18-(carboxylatomethyl)-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanoate;cobalt
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precorrin-6Y(6-)
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Cob(II)yrinate
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precorrin-6A(7-)
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Hydrogenobyrinate(4-)
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CID 11953883

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3S,7S,8S,9Z,13S,14Z,17R,18R)-7,18-bis(2-methoxy-2-oxoethyl)-3,8,13,17-tetrakis(3-methoxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-2-carboxylate?
The IUPAC name of methyl (1R,2S,3S,7S,8S,9Z,13S,14Z,17R,18R)-7,18-bis(2-methoxy-2-oxoethyl)-3,8,13,17-tetrakis(3-methoxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-2-carboxylate (CID 58003395) is methyl (1R,2S,3S,7S,8S,9Z,13S,14Z,17R,18R)-7,18-bis(2-methoxy-2-oxoethyl)-3,8,13,17-tetrakis(3-methoxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,3S,7S,8S,9Z,13S,14Z,17R,18R)-7,18-bis(2-methoxy-2-oxoethyl)-3,8,13,17-tetrakis(3-methoxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-2-carboxylate?
The canonical SMILES for methyl (1R,2S,3S,7S,8S,9Z,13S,14Z,17R,18R)-7,18-bis(2-methoxy-2-oxoethyl)-3,8,13,17-tetrakis(3-methoxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-2-carboxylate is COC(=O)CC[C@@H]1/C2=C(\C)C3=NC([C@H](CC(=O)OC)[C@@]3(C)CCC(=O)OC)[C@]3(C)N=C(C(C)=C4N/C(=C\C(=N2)C1(C)C)[C@@H](CCC(=O)OC)[C@]4(C)CC(=O)OC)[C@@H](CCC(=O)OC)[C@]3(C)C(=O)OC.
What is the InChIKey of methyl (1R,2S,3S,7S,8S,9Z,13S,14Z,17R,18R)-7,18-bis(2-methoxy-2-oxoethyl)-3,8,13,17-tetrakis(3-methoxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-2-carboxylate?
The InChIKey is RDIHKDGMAVEQOV-DAEFUNLVSA-N. The full InChI is InChI=1S/C51H72N4O14/c1-27-41-30(17-20-36(57)64-10)47(3,4)34(53-41)25-33-29(16-19-35(56)63-9)49(6,26-40(61)68-14)44(52-33)28(2)42-31(18-21-37(58)65-11)50(7,46(62)69-15)51(8,55-42)45-32(24-39(60)67-13)48(5,43(27)54-45)23-22-38(59)66-12/h25,29-32,45,52H,16-24,26H2,1-15H3/b33-25-,41-27-,44-28?/t29-,30-,31-,32+,45?,48-,49+,50-,51+/m1/s1.
What are the key properties of methyl (1R,2S,3S,7S,8S,9Z,13S,14Z,17R,18R)-7,18-bis(2-methoxy-2-oxoethyl)-3,8,13,17-tetrakis(3-methoxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-2-carboxylate?
methyl (1R,2S,3S,7S,8S,9Z,13S,14Z,17R,18R)-7,18-bis(2-methoxy-2-oxoethyl)-3,8,13,17-tetrakis(3-methoxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-2-carboxylate has a molecular weight of 965.15 g/mol, XLogP of 6.15, 17 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3S,7S,8S,9Z,13S,14Z,17R,18R)-7,18-bis(2-methoxy-2-oxoethyl)-3,8,13,17-tetrakis(3-methoxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-2-carboxylate is sourced from PubChem (CID 58003395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).