methyl 3-[(22S,23S)-4-decyl-12-ethyl-17-(1-hexoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-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

C50H69N5O5 — CID 135424101

IUPACmethyl 3-[(22S,23S)-4-decyl-12-ethyl-17-(1-hexoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-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
SMILESCCCCCCCCCCN1C(=O)c2c3[nH]c(cc4nc(cc5nc(cc6[nH]c2c(c6C)C1=O)C(CC)=C5C)C(C(C)OCCCCCC)=C4C)[C@@H](C)[C@@H]3CCC(=O)OC
InChIInChI=1S/C50H69N5O5/c1-10-13-15-17-18-19-20-21-25-55-49(57)45-33(7)40-28-41-35(12-3)30(4)37(51-41)29-42-44(34(8)60-26-22-16-14-11-2)32(6)39(52-42)27-38-31(5)36(23-24-43(56)59-9)47(53-38)46(50(55)58)48(45)54-40/h27-29,31,34,36,53-54H,10-26H2,1-9H3/b38-27-,41-28-,42-29-,47-46+/t31-,34?,36-/m0/s1
InChIKeyYBWOMOHNUASNBH-BVDGLGPTSA-N
MW820.13 g/mol
LogP12.18
Rot. Bonds20

About methyl 3-[(22S,23S)-4-decyl-12-ethyl-17-(1-hexoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-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)-4-decyl-12-ethyl-17-(1-hexoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-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 135424101) has the molecular formula C50H69N5O5 and a molecular weight of 820.13 g/mol. Its IUPAC name is methyl 3-[(22S,23S)-4-decyl-12-ethyl-17-(1-hexoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-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)-4-decyl-12-ethyl-17-(1-hexoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-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 CID135424101
Molecular FormulaC50H69N5O5
Molecular Weight820.13 g/mol
Exact Mass819.53
IUPAC Namemethyl 3-[(22S,23S)-4-decyl-12-ethyl-17-(1-hexoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-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
SMILESCCCCCCCCCCN1C(=O)c2c3[nH]c(cc4nc(cc5nc(cc6[nH]c2c(c6C)C1=O)C(CC)=C5C)C(C(C)OCCCCCC)=C4C)[C@@H](C)[C@@H]3CCC(=O)OC
InChIInChI=1S/C50H69N5O5/c1-10-13-15-17-18-19-20-21-25-55-49(57)45-33(7)40-28-41-35(12-3)30(4)37(51-41)29-42-44(34(8)60-26-22-16-14-11-2)32(6)39(52-42)27-38-31(5)36(23-24-43(56)59-9)47(53-38)46(50(55)58)48(45)54-40/h27-29,31,34,36,53-54H,10-26H2,1-9H3/b38-27-,41-28-,42-29-,47-46+/t31-,34?,36-/m0/s1
InChIKeyYBWOMOHNUASNBH-BVDGLGPTSA-N
XLogP12.18
TPSA130.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.13
LogP ≤ 512.18
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)-4-decyl-12-ethyl-17-(1-hexoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-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)-4-decyl-12-ethyl-17-(1-hexoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-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)-4-decyl-12-ethyl-17-(1-hexoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-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 135424101) is methyl 3-[(22S,23S)-4-decyl-12-ethyl-17-(1-hexoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-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)-4-decyl-12-ethyl-17-(1-hexoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-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)-4-decyl-12-ethyl-17-(1-hexoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-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 CCCCCCCCCCN1C(=O)c2c3[nH]c(cc4nc(cc5nc(cc6[nH]c2c(c6C)C1=O)C(CC)=C5C)C(C(C)OCCCCCC)=C4C)[C@@H](C)[C@@H]3CCC(=O)OC.
What is the InChIKey of methyl 3-[(22S,23S)-4-decyl-12-ethyl-17-(1-hexoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-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 YBWOMOHNUASNBH-BVDGLGPTSA-N. The full InChI is InChI=1S/C50H69N5O5/c1-10-13-15-17-18-19-20-21-25-55-49(57)45-33(7)40-28-41-35(12-3)30(4)37(51-41)29-42-44(34(8)60-26-22-16-14-11-2)32(6)39(52-42)27-38-31(5)36(23-24-43(56)59-9)47(53-38)46(50(55)58)48(45)54-40/h27-29,31,34,36,53-54H,10-26H2,1-9H3/b38-27-,41-28-,42-29-,47-46+/t31-,34?,36-/m0/s1.
What are the key properties of methyl 3-[(22S,23S)-4-decyl-12-ethyl-17-(1-hexoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-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)-4-decyl-12-ethyl-17-(1-hexoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-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 820.13 g/mol, XLogP of 12.18, 20 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(22S,23S)-4-decyl-12-ethyl-17-(1-hexoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-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 135424101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).