methyl 2-[(2S,3S,12R,13R)-17-acetyl-3-[3-(2,3-dihydroxypropylamino)-3-oxopropyl]-12-ethyl-2,8,13,18-tetramethyl-7-[3-(pyridin-2-ylamino)propylcarbamoyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate

C46H58N8O7 — CID 11643686

About methyl 2-[(2S,3S,12R,13R)-17-acetyl-3-[3-(2,3-dihydroxypropylamino)-3-oxopropyl]-12-ethyl-2,8,13,18-tetramethyl-7-[3-(pyridin-2-ylamino)propylcarbamoyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate

methyl 2-[(2S,3S,12R,13R)-17-acetyl-3-[3-(2,3-dihydroxypropylamino)-3-oxopropyl]-12-ethyl-2,8,13,18-tetramethyl-7-[3-(pyridin-2-ylamino)propylcarbamoyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate (PubChem CID 11643686) has the molecular formula C46H58N8O7 and a molecular weight of 835.02 g/mol. Its IUPAC name is methyl 2-[(2S,3S,12R,13R)-17-acetyl-3-[3-(2,3-dihydroxypropylamino)-3-oxopropyl]-12-ethyl-2,8,13,18-tetramethyl-7-[3-(pyridin-2-ylamino)propylcarbamoyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(2S,3S,12R,13R)-17-acetyl-3-[3-(2,3-dihydroxypropylamino)-3-oxopropyl]-12-ethyl-2,8,13,18-tetramethyl-7-[3-(pyridin-2-ylamino)propylcarbamoyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate
• PubChem CID: 11643686
• Molecular Formula: C46H58N8O7
• Molecular Weight: 835.02 g/mol
• Exact Mass: 834.44
• IUPAC Name: methyl 2-[(2S,3S,12R,13R)-17-acetyl-3-[3-(2,3-dihydroxypropylamino)-3-oxopropyl]-12-ethyl-2,8,13,18-tetramethyl-7-[3-(pyridin-2-ylamino)propylcarbamoyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate
• SMILES: CC[C@H]1c2cc3[nH]c(c(CC(=O)OC)c4nc(cc5[nH]c(cc(n2)[C@@H]1C)c(C(C)=O)c5C)[C@@H](C)[C@@H]4CCC(=O)NCC(O)CO)c(C(=O)NCCCNc1ccccn1)c3C
• InChI: InChI=1S/C46H58N8O7/c1-8-30-24(2)33-21-38-42(28(6)56)26(4)35(52-38)19-34-25(3)31(13-14-40(58)50-22-29(57)23-55)44(53-34)32(18-41(59)61-7)45-43(27(5)36(54-45)20-37(30)51-33)46(60)49-17-11-16-48-39-12-9-10-15-47-39/h9-10,12,15,19-21,24-25,29-31,52,54-55,57H,8,11,13-14,16-18,22-23H2,1-7H3,(H,47,48)(H,49,60)(H,50,58)/b33-21-,34-19-,35-19-,36-20-,37-20-,38-21-,44-32-,45-32-/t24-,25+,29?,30-,31+/m1/s1
• InChIKey: XRDREZRSOZHXPE-QIIFPADWSA-N
• XLogP: 5.91
• TPSA: 224.31 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	835.02
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3S,12R,13R)-17-acetyl-3-[3-(2,3-dihydroxypropylamino)-3-oxopropyl]-12-ethyl-2,8,13,18-tetramethyl-7-[3-(pyridin-2-ylamino)propylcarbamoyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate?

The IUPAC name of methyl 2-[(2S,3S,12R,13R)-17-acetyl-3-[3-(2,3-dihydroxypropylamino)-3-oxopropyl]-12-ethyl-2,8,13,18-tetramethyl-7-[3-(pyridin-2-ylamino)propylcarbamoyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate (CID 11643686) is methyl 2-[(2S,3S,12R,13R)-17-acetyl-3-[3-(2,3-dihydroxypropylamino)-3-oxopropyl]-12-ethyl-2,8,13,18-tetramethyl-7-[3-(pyridin-2-ylamino)propylcarbamoyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate.

What is the SMILES notation for methyl 2-[(2S,3S,12R,13R)-17-acetyl-3-[3-(2,3-dihydroxypropylamino)-3-oxopropyl]-12-ethyl-2,8,13,18-tetramethyl-7-[3-(pyridin-2-ylamino)propylcarbamoyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate?

The canonical SMILES for methyl 2-[(2S,3S,12R,13R)-17-acetyl-3-[3-(2,3-dihydroxypropylamino)-3-oxopropyl]-12-ethyl-2,8,13,18-tetramethyl-7-[3-(pyridin-2-ylamino)propylcarbamoyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate is CC[C@H]1c2cc3[nH]c(c(CC(=O)OC)c4nc(cc5[nH]c(cc(n2)[C@@H]1C)c(C(C)=O)c5C)[C@@H](C)[C@@H]4CCC(=O)NCC(O)CO)c(C(=O)NCCCNc1ccccn1)c3C.

What is the InChIKey of methyl 2-[(2S,3S,12R,13R)-17-acetyl-3-[3-(2,3-dihydroxypropylamino)-3-oxopropyl]-12-ethyl-2,8,13,18-tetramethyl-7-[3-(pyridin-2-ylamino)propylcarbamoyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate?

The InChIKey is XRDREZRSOZHXPE-QIIFPADWSA-N. The full InChI is InChI=1S/C46H58N8O7/c1-8-30-24(2)33-21-38-42(28(6)56)26(4)35(52-38)19-34-25(3)31(13-14-40(58)50-22-29(57)23-55)44(53-34)32(18-41(59)61-7)45-43(27(5)36(54-45)20-37(30)51-33)46(60)49-17-11-16-48-39-12-9-10-15-47-39/h9-10,12,15,19-21,24-25,29-31,52,54-55,57H,8,11,13-14,16-18,22-23H2,1-7H3,(H,47,48)(H,49,60)(H,50,58)/b33-21-,34-19-,35-19-,36-20-,37-20-,38-21-,44-32-,45-32-/t24-,25+,29?,30-,31+/m1/s1.

What are the key properties of methyl 2-[(2S,3S,12R,13R)-17-acetyl-3-[3-(2,3-dihydroxypropylamino)-3-oxopropyl]-12-ethyl-2,8,13,18-tetramethyl-7-[3-(pyridin-2-ylamino)propylcarbamoyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate?

methyl 2-[(2S,3S,12R,13R)-17-acetyl-3-[3-(2,3-dihydroxypropylamino)-3-oxopropyl]-12-ethyl-2,8,13,18-tetramethyl-7-[3-(pyridin-2-ylamino)propylcarbamoyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate has a molecular weight of 835.02 g/mol, XLogP of 5.91, 16 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2S,3S,12R,13R)-17-acetyl-3-[3-(2,3-dihydroxypropylamino)-3-oxopropyl]-12-ethyl-2,8,13,18-tetramethyl-7-[3-(pyridin-2-ylamino)propylcarbamoyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate is sourced from PubChem (CID 11643686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).