methyl 3-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R)-7-[2-[10-[3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-oxo-3-(2-trimethylsilylethoxy)propyl]-22,23-dihydroporphyrin-2-yl]propanoylamino]decylamino]-2-oxoethyl]-2,18-bis(2-methoxy-2-oxoethyl)-3,13,17-tris(3-methoxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoate

C100H138N10O16Si — CID 73333843

About methyl 3-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R)-7-[2-[10-[3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-oxo-3-(2-trimethylsilylethoxy)propyl]-22,23-dihydroporphyrin-2-yl]propanoylamino]decylamino]-2-oxoethyl]-2,18-bis(2-methoxy-2-oxoethyl)-3,13,17-tris(3-methoxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoate

methyl 3-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R)-7-[2-[10-[3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-oxo-3-(2-trimethylsilylethoxy)propyl]-22,23-dihydroporphyrin-2-yl]propanoylamino]decylamino]-2-oxoethyl]-2,18-bis(2-methoxy-2-oxoethyl)-3,13,17-tris(3-methoxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoate (PubChem CID 73333843) has the molecular formula C100H138N10O16Si and a molecular weight of 1764.34 g/mol. Its IUPAC name is methyl 3-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R)-7-[2-[10-[3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-oxo-3-(2-trimethylsilylethoxy)propyl]-22,23-dihydroporphyrin-2-yl]propanoylamino]decylamino]-2-oxoethyl]-2,18-bis(2-methoxy-2-oxoethyl)-3,13,17-tris(3-methoxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-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)-7-[2-[10-[3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-oxo-3-(2-trimethylsilylethoxy)propyl]-22,23-dihydroporphyrin-2-yl]propanoylamino]decylamino]-2-oxoethyl]-2,18-bis(2-methoxy-2-oxoethyl)-3,13,17-tris(3-methoxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoate
• PubChem CID: 73333843
• Molecular Formula: C100H138N10O16Si
• Molecular Weight: 1764.34 g/mol
• Exact Mass: 1763.01
• IUPAC Name: methyl 3-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R)-7-[2-[10-[3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-oxo-3-(2-trimethylsilylethoxy)propyl]-22,23-dihydroporphyrin-2-yl]propanoylamino]decylamino]-2-oxoethyl]-2,18-bis(2-methoxy-2-oxoethyl)-3,13,17-tris(3-methoxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoate
• SMILES: C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)OCC[Si](C)(C)C)C(CCC(=O)NCCCCCCCCCCNC(=O)C[C@]1(C)/C2=C(\C)C5=N[C@@](C)(C6N=C(C(C)=C7N=C(C=C(N2)[C@H]1CCC(=O)OC)C(C)(C)[C@@H]7CCC(=O)OC)[C@](C)(CCC(=O)OC)[C@H]6CC(=O)OC)[C@@](C)(CC(=O)OC)[C@@H]5CCC(=O)OC)=C4C)c(C)c3C=C
• InChI: InChI=1S/C100H138N10O16Si/c1-24-64-58(3)72-51-73-60(5)66(78(105-73)54-79-67(35-40-88(117)126-48-49-127(21,22)23)61(6)75(106-79)53-77-65(25-2)59(4)74(104-77)52-76(64)103-72)34-39-82(111)101-46-32-30-28-26-27-29-31-33-47-102-83(112)56-98(12)68(36-41-84(113)120-15)80-55-81-96(9,10)69(37-42-85(114)121-16)91(108-81)62(7)93-97(11,45-44-87(116)123-18)71(50-89(118)124-19)95(109-93)100(14)99(13,57-90(119)125-20)70(38-43-86(115)122-17)92(110-100)63(8)94(98)107-80/h24-25,51-55,68-71,95,103-104,107H,1-2,26-50,56-57H2,3-23H3,(H,101,111)(H,102,112)/b72-51-,73-51-,74-52-,75-53-,76-52-,77-53-,78-54-,79-54-,80-55?,91-62?,94-63-/t68-,69-,70-,71+,95?,97-,98+,99+,100+/m1/s1
• InChIKey: QUHXSDJCLIUEOQ-JKLRFHNKSA-N
• XLogP: 18.25
• TPSA: 348.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 40
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1764.34
LogP ≤ 5	18.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R)-7-[2-[10-[3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-oxo-3-(2-trimethylsilylethoxy)propyl]-22,23-dihydroporphyrin-2-yl]propanoylamino]decylamino]-2-oxoethyl]-2,18-bis(2-methoxy-2-oxoethyl)-3,13,17-tris(3-methoxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-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)-7-[2-[10-[3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-oxo-3-(2-trimethylsilylethoxy)propyl]-22,23-dihydroporphyrin-2-yl]propanoylamino]decylamino]-2-oxoethyl]-2,18-bis(2-methoxy-2-oxoethyl)-3,13,17-tris(3-methoxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoate (CID 73333843) is methyl 3-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R)-7-[2-[10-[3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-oxo-3-(2-trimethylsilylethoxy)propyl]-22,23-dihydroporphyrin-2-yl]propanoylamino]decylamino]-2-oxoethyl]-2,18-bis(2-methoxy-2-oxoethyl)-3,13,17-tris(3-methoxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-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)-7-[2-[10-[3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-oxo-3-(2-trimethylsilylethoxy)propyl]-22,23-dihydroporphyrin-2-yl]propanoylamino]decylamino]-2-oxoethyl]-2,18-bis(2-methoxy-2-oxoethyl)-3,13,17-tris(3-methoxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-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)-7-[2-[10-[3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-oxo-3-(2-trimethylsilylethoxy)propyl]-22,23-dihydroporphyrin-2-yl]propanoylamino]decylamino]-2-oxoethyl]-2,18-bis(2-methoxy-2-oxoethyl)-3,13,17-tris(3-methoxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoate is C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)OCC[Si](C)(C)C)C(CCC(=O)NCCCCCCCCCCNC(=O)C[C@]1(C)/C2=C(\C)C5=N[C@@](C)(C6N=C(C(C)=C7N=C(C=C(N2)[C@H]1CCC(=O)OC)C(C)(C)[C@@H]7CCC(=O)OC)[C@](C)(CCC(=O)OC)[C@H]6CC(=O)OC)[C@@](C)(CC(=O)OC)[C@@H]5CCC(=O)OC)=C4C)c(C)c3C=C.

What is the InChIKey of methyl 3-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R)-7-[2-[10-[3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-oxo-3-(2-trimethylsilylethoxy)propyl]-22,23-dihydroporphyrin-2-yl]propanoylamino]decylamino]-2-oxoethyl]-2,18-bis(2-methoxy-2-oxoethyl)-3,13,17-tris(3-methoxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoate?

The InChIKey is QUHXSDJCLIUEOQ-JKLRFHNKSA-N. The full InChI is InChI=1S/C100H138N10O16Si/c1-24-64-58(3)72-51-73-60(5)66(78(105-73)54-79-67(35-40-88(117)126-48-49-127(21,22)23)61(6)75(106-79)53-77-65(25-2)59(4)74(104-77)52-76(64)103-72)34-39-82(111)101-46-32-30-28-26-27-29-31-33-47-102-83(112)56-98(12)68(36-41-84(113)120-15)80-55-81-96(9,10)69(37-42-85(114)121-16)91(108-81)62(7)93-97(11,45-44-87(116)123-18)71(50-89(118)124-19)95(109-93)100(14)99(13,57-90(119)125-20)70(38-43-86(115)122-17)92(110-100)63(8)94(98)107-80/h24-25,51-55,68-71,95,103-104,107H,1-2,26-50,56-57H2,3-23H3,(H,101,111)(H,102,112)/b72-51-,73-51-,74-52-,75-53-,76-52-,77-53-,78-54-,79-54-,80-55?,91-62?,94-63-/t68-,69-,70-,71+,95?,97-,98+,99+,100+/m1/s1.

What are the key properties of methyl 3-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R)-7-[2-[10-[3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-oxo-3-(2-trimethylsilylethoxy)propyl]-22,23-dihydroporphyrin-2-yl]propanoylamino]decylamino]-2-oxoethyl]-2,18-bis(2-methoxy-2-oxoethyl)-3,13,17-tris(3-methoxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoate?

methyl 3-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R)-7-[2-[10-[3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-oxo-3-(2-trimethylsilylethoxy)propyl]-22,23-dihydroporphyrin-2-yl]propanoylamino]decylamino]-2-oxoethyl]-2,18-bis(2-methoxy-2-oxoethyl)-3,13,17-tris(3-methoxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoate has a molecular weight of 1764.34 g/mol, XLogP of 18.25, 40 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R)-7-[2-[10-[3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-oxo-3-(2-trimethylsilylethoxy)propyl]-22,23-dihydroporphyrin-2-yl]propanoylamino]decylamino]-2-oxoethyl]-2,18-bis(2-methoxy-2-oxoethyl)-3,13,17-tris(3-methoxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoate is sourced from PubChem (CID 73333843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).