methyl 3-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R)-2,18-bis(2-methoxy-2-oxoethyl)-3,13,17-tris(3-methoxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-7-(2-oxo-2-prop-2-ynoxyethyl)-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoate

C54H74N4O14 — CID 71612958

About methyl 3-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R)-2,18-bis(2-methoxy-2-oxoethyl)-3,13,17-tris(3-methoxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-7-(2-oxo-2-prop-2-ynoxyethyl)-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoate

methyl 3-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R)-2,18-bis(2-methoxy-2-oxoethyl)-3,13,17-tris(3-methoxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-7-(2-oxo-2-prop-2-ynoxyethyl)-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoate (PubChem CID 71612958) has the molecular formula C54H74N4O14 and a molecular weight of 1003.20 g/mol. Its IUPAC name is methyl 3-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R)-2,18-bis(2-methoxy-2-oxoethyl)-3,13,17-tris(3-methoxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-7-(2-oxo-2-prop-2-ynoxyethyl)-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R)-2,18-bis(2-methoxy-2-oxoethyl)-3,13,17-tris(3-methoxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-7-(2-oxo-2-prop-2-ynoxyethyl)-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoate
• PubChem CID: 71612958
• Molecular Formula: C54H74N4O14
• Molecular Weight: 1003.20 g/mol
• Exact Mass: 1002.52
• IUPAC Name: methyl 3-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R)-2,18-bis(2-methoxy-2-oxoethyl)-3,13,17-tris(3-methoxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-7-(2-oxo-2-prop-2-ynoxyethyl)-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoate
• SMILES: C#CCOC(=O)C[C@]1(C)/C2=C(\C)C3=N[C@@](C)(C4N=C(C(C)=C5N=C(C=C(N2)[C@H]1CCC(=O)OC)C(C)(C)[C@@H]5CCC(=O)OC)[C@](C)(CCC(=O)OC)[C@H]4CC(=O)OC)[C@@](C)(CC(=O)OC)[C@@H]3CCC(=O)OC
• InChI: InChI=1S/C54H74N4O14/c1-16-25-72-44(65)28-52(7)32(17-20-38(59)66-10)36-27-37-50(4,5)33(18-21-39(60)67-11)45(56-37)30(2)47-51(6,24-23-41(62)69-13)35(26-42(63)70-14)49(57-47)54(9)53(8,29-43(64)71-15)34(19-22-40(61)68-12)46(58-54)31(3)48(52)55-36/h1,27,32-35,49,55H,17-26,28-29H2,2-15H3/b36-27?,45-30?,48-31-/t32-,33-,34-,35+,49?,51-,52+,53+,54+/m1/s1
• InChIKey: MMZMIRCZWVXDDL-MPSUAKIZSA-N
• XLogP: 6.54
• TPSA: 233.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1003.20
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R)-2,18-bis(2-methoxy-2-oxoethyl)-3,13,17-tris(3-methoxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-7-(2-oxo-2-prop-2-ynoxyethyl)-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoate?

The IUPAC name of methyl 3-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R)-2,18-bis(2-methoxy-2-oxoethyl)-3,13,17-tris(3-methoxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-7-(2-oxo-2-prop-2-ynoxyethyl)-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoate (CID 71612958) is methyl 3-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R)-2,18-bis(2-methoxy-2-oxoethyl)-3,13,17-tris(3-methoxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-7-(2-oxo-2-prop-2-ynoxyethyl)-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoate.

What is the SMILES notation for methyl 3-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R)-2,18-bis(2-methoxy-2-oxoethyl)-3,13,17-tris(3-methoxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-7-(2-oxo-2-prop-2-ynoxyethyl)-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoate?

The canonical SMILES for methyl 3-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R)-2,18-bis(2-methoxy-2-oxoethyl)-3,13,17-tris(3-methoxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-7-(2-oxo-2-prop-2-ynoxyethyl)-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoate is C#CCOC(=O)C[C@]1(C)/C2=C(\C)C3=N[C@@](C)(C4N=C(C(C)=C5N=C(C=C(N2)[C@H]1CCC(=O)OC)C(C)(C)[C@@H]5CCC(=O)OC)[C@](C)(CCC(=O)OC)[C@H]4CC(=O)OC)[C@@](C)(CC(=O)OC)[C@@H]3CCC(=O)OC.

What is the InChIKey of methyl 3-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R)-2,18-bis(2-methoxy-2-oxoethyl)-3,13,17-tris(3-methoxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-7-(2-oxo-2-prop-2-ynoxyethyl)-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoate?

The InChIKey is MMZMIRCZWVXDDL-MPSUAKIZSA-N. The full InChI is InChI=1S/C54H74N4O14/c1-16-25-72-44(65)28-52(7)32(17-20-38(59)66-10)36-27-37-50(4,5)33(18-21-39(60)67-11)45(56-37)30(2)47-51(6,24-23-41(62)69-13)35(26-42(63)70-14)49(57-47)54(9)53(8,29-43(64)71-15)34(19-22-40(61)68-12)46(58-54)31(3)48(52)55-36/h1,27,32-35,49,55H,17-26,28-29H2,2-15H3/b36-27?,45-30?,48-31-/t32-,33-,34-,35+,49?,51-,52+,53+,54+/m1/s1.

What are the key properties of methyl 3-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R)-2,18-bis(2-methoxy-2-oxoethyl)-3,13,17-tris(3-methoxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-7-(2-oxo-2-prop-2-ynoxyethyl)-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoate?

methyl 3-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R)-2,18-bis(2-methoxy-2-oxoethyl)-3,13,17-tris(3-methoxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-7-(2-oxo-2-prop-2-ynoxyethyl)-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoate has a molecular weight of 1003.20 g/mol, XLogP of 6.54, 19 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R)-2,18-bis(2-methoxy-2-oxoethyl)-3,13,17-tris(3-methoxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-7-(2-oxo-2-prop-2-ynoxyethyl)-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoate is sourced from PubChem (CID 71612958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).