dimethyl (26S,27R)-17-ethyl-9-hexyl-5-(3-methoxy-3-oxopropyl)-4,18,27,30-tetramethyl-8,10-dioxo-9,13,28,29,31-pentazaheptacyclo[19.6.1.13,6.111,14.116,19.07,12.022,27]hentriaconta-1,3(31),4,6,11,14(30),15,17,19(29),20,22,24-dodecaene-25,26-dicarboxylate

C46H51N5O8 — CID 135404189

About dimethyl (26S,27R)-17-ethyl-9-hexyl-5-(3-methoxy-3-oxopropyl)-4,18,27,30-tetramethyl-8,10-dioxo-9,13,28,29,31-pentazaheptacyclo[19.6.1.13,6.111,14.116,19.07,12.022,27]hentriaconta-1,3(31),4,6,11,14(30),15,17,19(29),20,22,24-dodecaene-25,26-dicarboxylate

dimethyl (26S,27R)-17-ethyl-9-hexyl-5-(3-methoxy-3-oxopropyl)-4,18,27,30-tetramethyl-8,10-dioxo-9,13,28,29,31-pentazaheptacyclo[19.6.1.13,6.111,14.116,19.07,12.022,27]hentriaconta-1,3(31),4,6,11,14(30),15,17,19(29),20,22,24-dodecaene-25,26-dicarboxylate (PubChem CID 135404189) has the molecular formula C46H51N5O8 and a molecular weight of 801.94 g/mol. Its IUPAC name is dimethyl (26S,27R)-17-ethyl-9-hexyl-5-(3-methoxy-3-oxopropyl)-4,18,27,30-tetramethyl-8,10-dioxo-9,13,28,29,31-pentazaheptacyclo[19.6.1.13,6.111,14.116,19.07,12.022,27]hentriaconta-1,3(31),4,6,11,14(30),15,17,19(29),20,22,24-dodecaene-25,26-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl (26S,27R)-17-ethyl-9-hexyl-5-(3-methoxy-3-oxopropyl)-4,18,27,30-tetramethyl-8,10-dioxo-9,13,28,29,31-pentazaheptacyclo[19.6.1.13,6.111,14.116,19.07,12.022,27]hentriaconta-1,3(31),4,6,11,14(30),15,17,19(29),20,22,24-dodecaene-25,26-dicarboxylate
• PubChem CID: 135404189
• Molecular Formula: C46H51N5O8
• Molecular Weight: 801.94 g/mol
• Exact Mass: 801.37
• IUPAC Name: dimethyl (26S,27R)-17-ethyl-9-hexyl-5-(3-methoxy-3-oxopropyl)-4,18,27,30-tetramethyl-8,10-dioxo-9,13,28,29,31-pentazaheptacyclo[19.6.1.13,6.111,14.116,19.07,12.022,27]hentriaconta-1,3(31),4,6,11,14(30),15,17,19(29),20,22,24-dodecaene-25,26-dicarboxylate
• SMILES: CCCCCCN1C(=O)c2c3nc(cc4[nH]c(cc5nc(cc6[nH]c2c(c6C)C1=O)C(CC)=C5C)C1=CC=C(C(=O)OC)[C@@H](C(=O)OC)[C@]14C)C(C)=C3CCC(=O)OC
• InChI: InChI=1S/C46H51N5O8/c1-10-12-13-14-19-51-42(53)37-25(5)31-20-33-26(11-2)23(3)30(47-33)21-34-29-17-15-28(44(55)58-8)39(45(56)59-9)46(29,6)35(48-34)22-32-24(4)27(16-18-36(52)57-7)40(49-32)38(43(51)54)41(37)50-31/h15,17,20-22,39,48,50H,10-14,16,18-19H2,1-9H3/b33-20-,34-21-,35-22-,40-38+/t39-,46+/m0/s1
• InChIKey: ZFQCLFJQZXKIPR-GASBIORXSA-N
• XLogP: 7.99
• TPSA: 173.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.94
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dimethyl (26S,27R)-17-ethyl-9-hexyl-5-(3-methoxy-3-oxopropyl)-4,18,27,30-tetramethyl-8,10-dioxo-9,13,28,29,31-pentazaheptacyclo[19.6.1.13,6.111,14.116,19.07,12.022,27]hentriaconta-1,3(31),4,6,11,14(30),15,17,19(29),20,22,24-dodecaene-25,26-dicarboxylate?

The IUPAC name of dimethyl (26S,27R)-17-ethyl-9-hexyl-5-(3-methoxy-3-oxopropyl)-4,18,27,30-tetramethyl-8,10-dioxo-9,13,28,29,31-pentazaheptacyclo[19.6.1.13,6.111,14.116,19.07,12.022,27]hentriaconta-1,3(31),4,6,11,14(30),15,17,19(29),20,22,24-dodecaene-25,26-dicarboxylate (CID 135404189) is dimethyl (26S,27R)-17-ethyl-9-hexyl-5-(3-methoxy-3-oxopropyl)-4,18,27,30-tetramethyl-8,10-dioxo-9,13,28,29,31-pentazaheptacyclo[19.6.1.13,6.111,14.116,19.07,12.022,27]hentriaconta-1,3(31),4,6,11,14(30),15,17,19(29),20,22,24-dodecaene-25,26-dicarboxylate.

What is the SMILES notation for dimethyl (26S,27R)-17-ethyl-9-hexyl-5-(3-methoxy-3-oxopropyl)-4,18,27,30-tetramethyl-8,10-dioxo-9,13,28,29,31-pentazaheptacyclo[19.6.1.13,6.111,14.116,19.07,12.022,27]hentriaconta-1,3(31),4,6,11,14(30),15,17,19(29),20,22,24-dodecaene-25,26-dicarboxylate?

The canonical SMILES for dimethyl (26S,27R)-17-ethyl-9-hexyl-5-(3-methoxy-3-oxopropyl)-4,18,27,30-tetramethyl-8,10-dioxo-9,13,28,29,31-pentazaheptacyclo[19.6.1.13,6.111,14.116,19.07,12.022,27]hentriaconta-1,3(31),4,6,11,14(30),15,17,19(29),20,22,24-dodecaene-25,26-dicarboxylate is CCCCCCN1C(=O)c2c3nc(cc4[nH]c(cc5nc(cc6[nH]c2c(c6C)C1=O)C(CC)=C5C)C1=CC=C(C(=O)OC)[C@@H](C(=O)OC)[C@]14C)C(C)=C3CCC(=O)OC.

What is the InChIKey of dimethyl (26S,27R)-17-ethyl-9-hexyl-5-(3-methoxy-3-oxopropyl)-4,18,27,30-tetramethyl-8,10-dioxo-9,13,28,29,31-pentazaheptacyclo[19.6.1.13,6.111,14.116,19.07,12.022,27]hentriaconta-1,3(31),4,6,11,14(30),15,17,19(29),20,22,24-dodecaene-25,26-dicarboxylate?

The InChIKey is ZFQCLFJQZXKIPR-GASBIORXSA-N. The full InChI is InChI=1S/C46H51N5O8/c1-10-12-13-14-19-51-42(53)37-25(5)31-20-33-26(11-2)23(3)30(47-33)21-34-29-17-15-28(44(55)58-8)39(45(56)59-9)46(29,6)35(48-34)22-32-24(4)27(16-18-36(52)57-7)40(49-32)38(43(51)54)41(37)50-31/h15,17,20-22,39,48,50H,10-14,16,18-19H2,1-9H3/b33-20-,34-21-,35-22-,40-38+/t39-,46+/m0/s1.

What are the key properties of dimethyl (26S,27R)-17-ethyl-9-hexyl-5-(3-methoxy-3-oxopropyl)-4,18,27,30-tetramethyl-8,10-dioxo-9,13,28,29,31-pentazaheptacyclo[19.6.1.13,6.111,14.116,19.07,12.022,27]hentriaconta-1,3(31),4,6,11,14(30),15,17,19(29),20,22,24-dodecaene-25,26-dicarboxylate?

dimethyl (26S,27R)-17-ethyl-9-hexyl-5-(3-methoxy-3-oxopropyl)-4,18,27,30-tetramethyl-8,10-dioxo-9,13,28,29,31-pentazaheptacyclo[19.6.1.13,6.111,14.116,19.07,12.022,27]hentriaconta-1,3(31),4,6,11,14(30),15,17,19(29),20,22,24-dodecaene-25,26-dicarboxylate has a molecular weight of 801.94 g/mol, XLogP of 7.99, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl (26S,27R)-17-ethyl-9-hexyl-5-(3-methoxy-3-oxopropyl)-4,18,27,30-tetramethyl-8,10-dioxo-9,13,28,29,31-pentazaheptacyclo[19.6.1.13,6.111,14.116,19.07,12.022,27]hentriaconta-1,3(31),4,6,11,14(30),15,17,19(29),20,22,24-dodecaene-25,26-dicarboxylate is sourced from PubChem (CID 135404189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).