methyl 3-[(22S,23S)-17-(1-decoxyethyl)-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-propyl-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate

C47H63N5O5 — CID 135430491

IUPACmethyl 3-[(22S,23S)-17-(1-decoxyethyl)-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-propyl-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate
SMILESCCCCCCCCCCOC(C)C1=C(C)c2cc3[nH]c(c4c5[nH]c(cc6nc(cc1n2)C(C)=C6CC)c(C)c5C(=O)N(CCC)C4=O)[C@@H](CCC(=O)OC)[C@@H]3C
InChIInChI=1S/C47H63N5O5/c1-10-13-14-15-16-17-18-19-23-57-31(8)41-29(6)36-24-35-28(5)33(20-21-40(53)56-9)44(50-35)43-45-42(46(54)52(22-11-2)47(43)55)30(7)37(51-45)25-38-32(12-3)27(4)34(48-38)26-39(41)49-36/h24-26,28,31,33,50-51H,10-23H2,1-9H3/b35-24-,38-25-,39-26-,44-43+/t28-,31?,33-/m0/s1
InChIKeySBQJGELNWGNTHE-SWPUZUMCSA-N
MW778.05 g/mol
LogP11.01
Rot. Bonds17

About methyl 3-[(22S,23S)-17-(1-decoxyethyl)-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-propyl-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate

methyl 3-[(22S,23S)-17-(1-decoxyethyl)-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-propyl-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate (PubChem CID 135430491) has the molecular formula C47H63N5O5 and a molecular weight of 778.05 g/mol. Its IUPAC name is methyl 3-[(22S,23S)-17-(1-decoxyethyl)-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-propyl-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(22S,23S)-17-(1-decoxyethyl)-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-propyl-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate
PubChem CID135430491
Molecular FormulaC47H63N5O5
Molecular Weight778.05 g/mol
Exact Mass777.48
IUPAC Namemethyl 3-[(22S,23S)-17-(1-decoxyethyl)-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-propyl-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate
SMILESCCCCCCCCCCOC(C)C1=C(C)c2cc3[nH]c(c4c5[nH]c(cc6nc(cc1n2)C(C)=C6CC)c(C)c5C(=O)N(CCC)C4=O)[C@@H](CCC(=O)OC)[C@@H]3C
InChIInChI=1S/C47H63N5O5/c1-10-13-14-15-16-17-18-19-23-57-31(8)41-29(6)36-24-35-28(5)33(20-21-40(53)56-9)44(50-35)43-45-42(46(54)52(22-11-2)47(43)55)30(7)37(51-45)25-38-32(12-3)27(4)34(48-38)26-39(41)49-36/h24-26,28,31,33,50-51H,10-23H2,1-9H3/b35-24-,38-25-,39-26-,44-43+/t28-,31?,33-/m0/s1
InChIKeySBQJGELNWGNTHE-SWPUZUMCSA-N
XLogP11.01
TPSA130.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.05
LogP ≤ 511.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-[(22S,23S)-17-(1-decoxyethyl)-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-propyl-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(22S,23S)-17-(1-decoxyethyl)-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-propyl-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate?
The IUPAC name of methyl 3-[(22S,23S)-17-(1-decoxyethyl)-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-propyl-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate (CID 135430491) is methyl 3-[(22S,23S)-17-(1-decoxyethyl)-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-propyl-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate.
What is the SMILES notation for methyl 3-[(22S,23S)-17-(1-decoxyethyl)-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-propyl-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate?
The canonical SMILES for methyl 3-[(22S,23S)-17-(1-decoxyethyl)-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-propyl-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate is CCCCCCCCCCOC(C)C1=C(C)c2cc3[nH]c(c4c5[nH]c(cc6nc(cc1n2)C(C)=C6CC)c(C)c5C(=O)N(CCC)C4=O)[C@@H](CCC(=O)OC)[C@@H]3C.
What is the InChIKey of methyl 3-[(22S,23S)-17-(1-decoxyethyl)-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-propyl-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate?
The InChIKey is SBQJGELNWGNTHE-SWPUZUMCSA-N. The full InChI is InChI=1S/C47H63N5O5/c1-10-13-14-15-16-17-18-19-23-57-31(8)41-29(6)36-24-35-28(5)33(20-21-40(53)56-9)44(50-35)43-45-42(46(54)52(22-11-2)47(43)55)30(7)37(51-45)25-38-32(12-3)27(4)34(48-38)26-39(41)49-36/h24-26,28,31,33,50-51H,10-23H2,1-9H3/b35-24-,38-25-,39-26-,44-43+/t28-,31?,33-/m0/s1.
What are the key properties of methyl 3-[(22S,23S)-17-(1-decoxyethyl)-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-propyl-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate?
methyl 3-[(22S,23S)-17-(1-decoxyethyl)-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-propyl-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate has a molecular weight of 778.05 g/mol, XLogP of 11.01, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(22S,23S)-17-(1-decoxyethyl)-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-propyl-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate is sourced from PubChem (CID 135430491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).