3-[11,16-bis(ethenyl)-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,3,5,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid

C35H34N4O5 — CID 157010225

IUPAC3-[11,16-bis(ethenyl)-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,3,5,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid
SMILESC=CC1=C(C)c2cc3[nH]c(c4c5[nH]c(cc6nc(cc1n2)C(C)=C6C=C)c(C)c5C(O)=C4C(=O)OC)C(CCC(=O)O)C3C
InChIInChI=1S/C35H34N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8-9,12-14,17,21,38-39,42H,1-2,10-11H2,3-7H3,(H,40,41)/b24-12-,26-13-,27-14-,32-30-
InChIKeyHUCHKUVUFFHWAP-DRGBSJHOSA-N
MW590.68 g/mol
LogP7.24
Rot. Bonds6

About 3-[11,16-bis(ethenyl)-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,3,5,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid

3-[11,16-bis(ethenyl)-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,3,5,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid (PubChem CID 157010225) has the molecular formula C35H34N4O5 and a molecular weight of 590.68 g/mol. Its IUPAC name is 3-[11,16-bis(ethenyl)-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,3,5,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid.

Molecular Properties

Compound Name3-[11,16-bis(ethenyl)-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,3,5,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid
PubChem CID157010225
Molecular FormulaC35H34N4O5
Molecular Weight590.68 g/mol
Exact Mass590.25
IUPAC Name3-[11,16-bis(ethenyl)-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,3,5,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid
SMILESC=CC1=C(C)c2cc3[nH]c(c4c5[nH]c(cc6nc(cc1n2)C(C)=C6C=C)c(C)c5C(O)=C4C(=O)OC)C(CCC(=O)O)C3C
InChIInChI=1S/C35H34N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8-9,12-14,17,21,38-39,42H,1-2,10-11H2,3-7H3,(H,40,41)/b24-12-,26-13-,27-14-,32-30-
InChIKeyHUCHKUVUFFHWAP-DRGBSJHOSA-N
XLogP7.24
TPSA141.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.68
LogP ≤ 57.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[11,16-bis(ethenyl)-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,3,5,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(23S)-17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-oxa-8,24,25,26-tetrazahexacyclo[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]propanoic acid
CID 172615095
methyl 3-[(29S,30S)-24-ethenyl-19-ethyl-20,25,29,34-tetramethyl-4,11,15,31,32,33-hexazaoctacyclo[26.2.1.113,16.118,21.123,26.02,14.03,12.05,10]tetratriaconta-1,3,5,7,9,11,13,16(34),17,19,21(33),22,24,26(32),27-pentadecaen-30-yl]propanoate
CID 139217645
methyl 3-[(23S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-17-ethenyl-12-ethyl-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 136609848
methyl 3-[(22S,23S)-4-[[(3aR,7aS)-1,3-dioxo-2-phenyl-3a,4,7,7a-tetrahydroisoindol-5-yl]methyl]-17-ethenyl-12-ethyl-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 136916007
methyl 3-[(22S,23S)-17-ethenyl-12-ethyl-27-formyl-4-hexyl-13,18,22-trimethyl-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 136698301
bis((17S,18S)-18-(2-carboxyethyl)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid);bis((17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid)
CID 165090046
methyl (17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate;methyl 3-[(22S,23S)-17-ethenyl-12-ethyl-4,13,18,22,27-pentamethyl-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)-17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-oxa-8,24,25,26-tetrazahexacyclo[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 158164058
3,7,11,15-tetramethylhexadec-2-enyl 3-(17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-oxa-8,24,25,26-tetrazahexacyclo[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 162941350
potassium;sodium;(17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid;hydride
CID 173050571
methyl 3-[(29S,30S)-24-(4,5-dihydro-3H-pyrazol-4-yl)-19-ethyl-20,25,29,34-tetramethyl-4,11,15,31,32,33-hexazaoctacyclo[26.2.1.113,16.118,21.123,26.02,14.03,12.05,10]tetratriaconta-1,3,5,7,9,11,13,16(34),17,19,21(33),22,24,26(32),27-pentadecaen-30-yl]propanoate
CID 139217644
methyl 3-[(12S,13S,22S,23S)-12-ethyl-17-formyl-4-hexyl-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),10,14,16(25),17,19,21(24)-nonaen-23-yl]propanoate
CID 136734438
3-[(11R,12R,21S,22S)-11-ethyl-16-(1-hydroxyethylidene)-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2,5,8(26),9,13(25),14,17,19-nonaen-22-yl]propanoic acid
CID 135926568

Frequently Asked Questions

What is the IUPAC name of 3-[11,16-bis(ethenyl)-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,3,5,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid?
The IUPAC name of 3-[11,16-bis(ethenyl)-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,3,5,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid (CID 157010225) is 3-[11,16-bis(ethenyl)-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,3,5,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid.
What is the SMILES notation for 3-[11,16-bis(ethenyl)-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,3,5,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid?
The canonical SMILES for 3-[11,16-bis(ethenyl)-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,3,5,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid is C=CC1=C(C)c2cc3[nH]c(c4c5[nH]c(cc6nc(cc1n2)C(C)=C6C=C)c(C)c5C(O)=C4C(=O)OC)C(CCC(=O)O)C3C.
What is the InChIKey of 3-[11,16-bis(ethenyl)-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,3,5,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid?
The InChIKey is HUCHKUVUFFHWAP-DRGBSJHOSA-N. The full InChI is InChI=1S/C35H34N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8-9,12-14,17,21,38-39,42H,1-2,10-11H2,3-7H3,(H,40,41)/b24-12-,26-13-,27-14-,32-30-.
What are the key properties of 3-[11,16-bis(ethenyl)-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,3,5,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid?
3-[11,16-bis(ethenyl)-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,3,5,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid has a molecular weight of 590.68 g/mol, XLogP of 7.24, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[11,16-bis(ethenyl)-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,3,5,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid is sourced from PubChem (CID 157010225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).