3-[(1Z,12E,17R,20S)-9-(2-carboxyethyl)-17,20-dimethoxy-4,10,24,25-tetramethyl-15,22-dioxo-14,23,26,27-tetrazapentacyclo[19.2.1.13,6.18,11.113,16]heptacosa-1,3,5,8,10,12,16(25),21(24)-octaen-5-yl]propanoic acid

C35H42N4O8 — CID 177476201

IUPAC3-[(1Z,12E,17R,20S)-9-(2-carboxyethyl)-17,20-dimethoxy-4,10,24,25-tetramethyl-15,22-dioxo-14,23,26,27-tetrazapentacyclo[19.2.1.13,6.18,11.113,16]heptacosa-1,3,5,8,10,12,16(25),21(24)-octaen-5-yl]propanoic acid
SMILESCO[C@H]1CC[C@@H](OC)C2=C(C)/C(=C\c3[nH]c(c(CCC(=O)O)c3C)Cc3[nH]c(c(C)c3CCC(=O)O)/C=C3\NC(=O)C1=C3C)NC2=O
InChIInChI=1S/C35H42N4O8/c1-16-20(7-11-30(40)41)26-15-27-21(8-12-31(42)43)17(2)23(37-27)14-25-19(4)33(35(45)39-25)29(47-6)10-9-28(46-5)32-18(3)24(38-34(32)44)13-22(16)36-26/h13-14,28-29,36-37H,7-12,15H2,1-6H3,(H,38,44)(H,39,45)(H,40,41)(H,42,43)/b24-13-,25-14+/t28-,29+/m0/s1
InChIKeyUHBOKYFVTYVXGN-HDJADPGPSA-N
MW646.74 g/mol
LogP3.98
Rot. Bonds8

About 3-[(1Z,12E,17R,20S)-9-(2-carboxyethyl)-17,20-dimethoxy-4,10,24,25-tetramethyl-15,22-dioxo-14,23,26,27-tetrazapentacyclo[19.2.1.13,6.18,11.113,16]heptacosa-1,3,5,8,10,12,16(25),21(24)-octaen-5-yl]propanoic acid

3-[(1Z,12E,17R,20S)-9-(2-carboxyethyl)-17,20-dimethoxy-4,10,24,25-tetramethyl-15,22-dioxo-14,23,26,27-tetrazapentacyclo[19.2.1.13,6.18,11.113,16]heptacosa-1,3,5,8,10,12,16(25),21(24)-octaen-5-yl]propanoic acid (PubChem CID 177476201) has the molecular formula C35H42N4O8 and a molecular weight of 646.74 g/mol. Its IUPAC name is 3-[(1Z,12E,17R,20S)-9-(2-carboxyethyl)-17,20-dimethoxy-4,10,24,25-tetramethyl-15,22-dioxo-14,23,26,27-tetrazapentacyclo[19.2.1.13,6.18,11.113,16]heptacosa-1,3,5,8,10,12,16(25),21(24)-octaen-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[(1Z,12E,17R,20S)-9-(2-carboxyethyl)-17,20-dimethoxy-4,10,24,25-tetramethyl-15,22-dioxo-14,23,26,27-tetrazapentacyclo[19.2.1.13,6.18,11.113,16]heptacosa-1,3,5,8,10,12,16(25),21(24)-octaen-5-yl]propanoic acid
PubChem CID177476201
Molecular FormulaC35H42N4O8
Molecular Weight646.74 g/mol
Exact Mass646.30
IUPAC Name3-[(1Z,12E,17R,20S)-9-(2-carboxyethyl)-17,20-dimethoxy-4,10,24,25-tetramethyl-15,22-dioxo-14,23,26,27-tetrazapentacyclo[19.2.1.13,6.18,11.113,16]heptacosa-1,3,5,8,10,12,16(25),21(24)-octaen-5-yl]propanoic acid
SMILESCO[C@H]1CC[C@@H](OC)C2=C(C)/C(=C\c3[nH]c(c(CCC(=O)O)c3C)Cc3[nH]c(c(C)c3CCC(=O)O)/C=C3\NC(=O)C1=C3C)NC2=O
InChIInChI=1S/C35H42N4O8/c1-16-20(7-11-30(40)41)26-15-27-21(8-12-31(42)43)17(2)23(37-27)14-25-19(4)33(35(45)39-25)29(47-6)10-9-28(46-5)32-18(3)24(38-34(32)44)13-22(16)36-26/h13-14,28-29,36-37H,7-12,15H2,1-6H3,(H,38,44)(H,39,45)(H,40,41)(H,42,43)/b24-13-,25-14+/t28-,29+/m0/s1
InChIKeyUHBOKYFVTYVXGN-HDJADPGPSA-N
XLogP3.98
TPSA182.84 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.74
LogP ≤ 53.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 3-[(1Z,12E,17R,20S)-9-(2-carboxyethyl)-17,20-dimethoxy-4,10,24,25-tetramethyl-15,22-dioxo-14,23,26,27-tetrazapentacyclo[19.2.1.13,6.18,11.113,16]heptacosa-1,3,5,8,10,12,16(25),21(24)-octaen-5-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1Z,12E,17R,20S)-9-(2-carboxyethyl)-17,20-dimethoxy-4,10,24,25-tetramethyl-15,22-dioxo-14,23,26,27-tetrazapentacyclo[19.2.1.13,6.18,11.113,16]heptacosa-1,3,5,8,10,12,16(25),21(24)-octaen-5-yl]propanoic acid?
The IUPAC name of 3-[(1Z,12E,17R,20S)-9-(2-carboxyethyl)-17,20-dimethoxy-4,10,24,25-tetramethyl-15,22-dioxo-14,23,26,27-tetrazapentacyclo[19.2.1.13,6.18,11.113,16]heptacosa-1,3,5,8,10,12,16(25),21(24)-octaen-5-yl]propanoic acid (CID 177476201) is 3-[(1Z,12E,17R,20S)-9-(2-carboxyethyl)-17,20-dimethoxy-4,10,24,25-tetramethyl-15,22-dioxo-14,23,26,27-tetrazapentacyclo[19.2.1.13,6.18,11.113,16]heptacosa-1,3,5,8,10,12,16(25),21(24)-octaen-5-yl]propanoic acid.
What is the SMILES notation for 3-[(1Z,12E,17R,20S)-9-(2-carboxyethyl)-17,20-dimethoxy-4,10,24,25-tetramethyl-15,22-dioxo-14,23,26,27-tetrazapentacyclo[19.2.1.13,6.18,11.113,16]heptacosa-1,3,5,8,10,12,16(25),21(24)-octaen-5-yl]propanoic acid?
The canonical SMILES for 3-[(1Z,12E,17R,20S)-9-(2-carboxyethyl)-17,20-dimethoxy-4,10,24,25-tetramethyl-15,22-dioxo-14,23,26,27-tetrazapentacyclo[19.2.1.13,6.18,11.113,16]heptacosa-1,3,5,8,10,12,16(25),21(24)-octaen-5-yl]propanoic acid is CO[C@H]1CC[C@@H](OC)C2=C(C)/C(=C\c3[nH]c(c(CCC(=O)O)c3C)Cc3[nH]c(c(C)c3CCC(=O)O)/C=C3\NC(=O)C1=C3C)NC2=O.
What is the InChIKey of 3-[(1Z,12E,17R,20S)-9-(2-carboxyethyl)-17,20-dimethoxy-4,10,24,25-tetramethyl-15,22-dioxo-14,23,26,27-tetrazapentacyclo[19.2.1.13,6.18,11.113,16]heptacosa-1,3,5,8,10,12,16(25),21(24)-octaen-5-yl]propanoic acid?
The InChIKey is UHBOKYFVTYVXGN-HDJADPGPSA-N. The full InChI is InChI=1S/C35H42N4O8/c1-16-20(7-11-30(40)41)26-15-27-21(8-12-31(42)43)17(2)23(37-27)14-25-19(4)33(35(45)39-25)29(47-6)10-9-28(46-5)32-18(3)24(38-34(32)44)13-22(16)36-26/h13-14,28-29,36-37H,7-12,15H2,1-6H3,(H,38,44)(H,39,45)(H,40,41)(H,42,43)/b24-13-,25-14+/t28-,29+/m0/s1.
What are the key properties of 3-[(1Z,12E,17R,20S)-9-(2-carboxyethyl)-17,20-dimethoxy-4,10,24,25-tetramethyl-15,22-dioxo-14,23,26,27-tetrazapentacyclo[19.2.1.13,6.18,11.113,16]heptacosa-1,3,5,8,10,12,16(25),21(24)-octaen-5-yl]propanoic acid?
3-[(1Z,12E,17R,20S)-9-(2-carboxyethyl)-17,20-dimethoxy-4,10,24,25-tetramethyl-15,22-dioxo-14,23,26,27-tetrazapentacyclo[19.2.1.13,6.18,11.113,16]heptacosa-1,3,5,8,10,12,16(25),21(24)-octaen-5-yl]propanoic acid has a molecular weight of 646.74 g/mol, XLogP of 3.98, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1Z,12E,17R,20S)-9-(2-carboxyethyl)-17,20-dimethoxy-4,10,24,25-tetramethyl-15,22-dioxo-14,23,26,27-tetrazapentacyclo[19.2.1.13,6.18,11.113,16]heptacosa-1,3,5,8,10,12,16(25),21(24)-octaen-5-yl]propanoic acid is sourced from PubChem (CID 177476201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).