propyl 3-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R)-1,2,5,7,12,12,15,17-octamethyl-2,7,18-tris(2-oxo-2-propoxyethyl)-3,13,17-tris(3-oxo-3-propoxypropyl)-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoate

C66H102N4O14 — CID 14061703

IUPACpropyl 3-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R)-1,2,5,7,12,12,15,17-octamethyl-2,7,18-tris(2-oxo-2-propoxyethyl)-3,13,17-tris(3-oxo-3-propoxypropyl)-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoate
SMILESCCCOC(=O)CC[C@@H]1C2=C(C)C3=NC([C@H](CC(=O)OCCC)[C@@]3(C)CCC(=O)OCCC)[C@]3(C)N=C(/C(C)=C4\NC(=CC(=N2)C1(C)C)[C@@H](CCC(=O)OCCC)[C@]4(C)CC(=O)OCCC)[C@@H](CCC(=O)OCCC)[C@]3(C)CC(=O)OCCC
InChIInChI=1S/C66H102N4O14/c1-16-31-78-50(71)26-23-44-48-39-49-62(10,11)45(24-27-51(72)79-32-17-2)57(68-49)42(8)59-63(12,30-29-53(74)81-34-19-4)47(38-54(75)82-35-20-5)61(69-59)66(15)65(14,41-56(77)84-37-22-7)46(25-28-52(73)80-33-18-3)58(70-66)43(9)60(67-48)64(44,13)40-55(76)83-36-21-6/h39,44-47,61,67H,16-38,40-41H2,1-15H3/b48-39?,57-42?,60-43-/t44-,45-,46-,47+,61?,63-,64+,65+,66+/m1/s1
InChIKeyBLLUNPSEYAIXAX-NVODJGJHSA-N
MW1175.56 g/mol
LogP12.00
Rot. Bonds32

About propyl 3-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R)-1,2,5,7,12,12,15,17-octamethyl-2,7,18-tris(2-oxo-2-propoxyethyl)-3,13,17-tris(3-oxo-3-propoxypropyl)-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoate

propyl 3-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R)-1,2,5,7,12,12,15,17-octamethyl-2,7,18-tris(2-oxo-2-propoxyethyl)-3,13,17-tris(3-oxo-3-propoxypropyl)-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoate (PubChem CID 14061703) has the molecular formula C66H102N4O14 and a molecular weight of 1175.56 g/mol. Its IUPAC name is propyl 3-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R)-1,2,5,7,12,12,15,17-octamethyl-2,7,18-tris(2-oxo-2-propoxyethyl)-3,13,17-tris(3-oxo-3-propoxypropyl)-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoate.

Molecular Properties

Compound Namepropyl 3-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R)-1,2,5,7,12,12,15,17-octamethyl-2,7,18-tris(2-oxo-2-propoxyethyl)-3,13,17-tris(3-oxo-3-propoxypropyl)-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoate
PubChem CID14061703
Molecular FormulaC66H102N4O14
Molecular Weight1175.56 g/mol
Exact Mass1174.74
IUPAC Namepropyl 3-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R)-1,2,5,7,12,12,15,17-octamethyl-2,7,18-tris(2-oxo-2-propoxyethyl)-3,13,17-tris(3-oxo-3-propoxypropyl)-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoate
SMILESCCCOC(=O)CC[C@@H]1C2=C(C)C3=NC([C@H](CC(=O)OCCC)[C@@]3(C)CCC(=O)OCCC)[C@]3(C)N=C(/C(C)=C4\NC(=CC(=N2)C1(C)C)[C@@H](CCC(=O)OCCC)[C@]4(C)CC(=O)OCCC)[C@@H](CCC(=O)OCCC)[C@]3(C)CC(=O)OCCC
InChIInChI=1S/C66H102N4O14/c1-16-31-78-50(71)26-23-44-48-39-49-62(10,11)45(24-27-51(72)79-32-17-2)57(68-49)42(8)59-63(12,30-29-53(74)81-34-19-4)47(38-54(75)82-35-20-5)61(69-59)66(15)65(14,41-56(77)84-37-22-7)46(25-28-52(73)80-33-18-3)58(70-66)43(9)60(67-48)64(44,13)40-55(76)83-36-21-6/h39,44-47,61,67H,16-38,40-41H2,1-15H3/b48-39?,57-42?,60-43-/t44-,45-,46-,47+,61?,63-,64+,65+,66+/m1/s1
InChIKeyBLLUNPSEYAIXAX-NVODJGJHSA-N
XLogP12.00
TPSA233.21 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds32
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001175.56
LogP ≤ 512.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze propyl 3-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R)-1,2,5,7,12,12,15,17-octamethyl-2,7,18-tris(2-oxo-2-propoxyethyl)-3,13,17-tris(3-oxo-3-propoxypropyl)-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propyl 3-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R)-1,2,5,7,12,12,15,17-octamethyl-2,7,18-tris(2-oxo-2-propoxyethyl)-3,13,17-tris(3-oxo-3-propoxypropyl)-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoate?
The IUPAC name of propyl 3-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R)-1,2,5,7,12,12,15,17-octamethyl-2,7,18-tris(2-oxo-2-propoxyethyl)-3,13,17-tris(3-oxo-3-propoxypropyl)-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoate (CID 14061703) is propyl 3-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R)-1,2,5,7,12,12,15,17-octamethyl-2,7,18-tris(2-oxo-2-propoxyethyl)-3,13,17-tris(3-oxo-3-propoxypropyl)-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoate.
What is the SMILES notation for propyl 3-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R)-1,2,5,7,12,12,15,17-octamethyl-2,7,18-tris(2-oxo-2-propoxyethyl)-3,13,17-tris(3-oxo-3-propoxypropyl)-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoate?
The canonical SMILES for propyl 3-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R)-1,2,5,7,12,12,15,17-octamethyl-2,7,18-tris(2-oxo-2-propoxyethyl)-3,13,17-tris(3-oxo-3-propoxypropyl)-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoate is CCCOC(=O)CC[C@@H]1C2=C(C)C3=NC([C@H](CC(=O)OCCC)[C@@]3(C)CCC(=O)OCCC)[C@]3(C)N=C(/C(C)=C4\NC(=CC(=N2)C1(C)C)[C@@H](CCC(=O)OCCC)[C@]4(C)CC(=O)OCCC)[C@@H](CCC(=O)OCCC)[C@]3(C)CC(=O)OCCC.
What is the InChIKey of propyl 3-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R)-1,2,5,7,12,12,15,17-octamethyl-2,7,18-tris(2-oxo-2-propoxyethyl)-3,13,17-tris(3-oxo-3-propoxypropyl)-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoate?
The InChIKey is BLLUNPSEYAIXAX-NVODJGJHSA-N. The full InChI is InChI=1S/C66H102N4O14/c1-16-31-78-50(71)26-23-44-48-39-49-62(10,11)45(24-27-51(72)79-32-17-2)57(68-49)42(8)59-63(12,30-29-53(74)81-34-19-4)47(38-54(75)82-35-20-5)61(69-59)66(15)65(14,41-56(77)84-37-22-7)46(25-28-52(73)80-33-18-3)58(70-66)43(9)60(67-48)64(44,13)40-55(76)83-36-21-6/h39,44-47,61,67H,16-38,40-41H2,1-15H3/b48-39?,57-42?,60-43-/t44-,45-,46-,47+,61?,63-,64+,65+,66+/m1/s1.
What are the key properties of propyl 3-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R)-1,2,5,7,12,12,15,17-octamethyl-2,7,18-tris(2-oxo-2-propoxyethyl)-3,13,17-tris(3-oxo-3-propoxypropyl)-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoate?
propyl 3-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R)-1,2,5,7,12,12,15,17-octamethyl-2,7,18-tris(2-oxo-2-propoxyethyl)-3,13,17-tris(3-oxo-3-propoxypropyl)-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoate has a molecular weight of 1175.56 g/mol, XLogP of 12.00, 32 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R)-1,2,5,7,12,12,15,17-octamethyl-2,7,18-tris(2-oxo-2-propoxyethyl)-3,13,17-tris(3-oxo-3-propoxypropyl)-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoate is sourced from PubChem (CID 14061703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).