methyl 3-[(21S,22S)-12,16-diethyl-19-formyl-12,17,21,26-tetramethyl-11-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoate

C35H40N4O4 — CID 10507468

IUPACmethyl 3-[(21S,22S)-12,16-diethyl-19-formyl-12,17,21,26-tetramethyl-11-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoate
SMILESCCc1c(C)c2[nH]c1cc1nc(cc3[nH]c4c(c5nc(c2C=O)[C@@H](C)[C@@H]5CCC(=O)OC)CCc4c3C)C(=O)C1(C)CC
InChIInChI=1S/C35H40N4O4/c1-8-20-18(4)30-24(16-40)31-19(5)22(12-13-29(41)43-7)33(39-31)23-11-10-21-17(3)25(37-32(21)23)14-27-34(42)35(6,9-2)28(36-27)15-26(20)38-30/h14-16,19,22,37-38H,8-13H2,1-7H3/b25-14-,26-15-,27-14-,28-15-,30-24-,31-24-,33-23-/t19-,22-,35?/m0/s1
InChIKeyGZZLJWDKAZGKEW-JMVQBFIRSA-N
MW580.73 g/mol
LogP6.80
Rot. Bonds6

About methyl 3-[(21S,22S)-12,16-diethyl-19-formyl-12,17,21,26-tetramethyl-11-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoate

methyl 3-[(21S,22S)-12,16-diethyl-19-formyl-12,17,21,26-tetramethyl-11-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoate (PubChem CID 10507468) has the molecular formula C35H40N4O4 and a molecular weight of 580.73 g/mol. Its IUPAC name is methyl 3-[(21S,22S)-12,16-diethyl-19-formyl-12,17,21,26-tetramethyl-11-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(21S,22S)-12,16-diethyl-19-formyl-12,17,21,26-tetramethyl-11-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoate
PubChem CID10507468
Molecular FormulaC35H40N4O4
Molecular Weight580.73 g/mol
Exact Mass580.30
IUPAC Namemethyl 3-[(21S,22S)-12,16-diethyl-19-formyl-12,17,21,26-tetramethyl-11-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoate
SMILESCCc1c(C)c2[nH]c1cc1nc(cc3[nH]c4c(c5nc(c2C=O)[C@@H](C)[C@@H]5CCC(=O)OC)CCc4c3C)C(=O)C1(C)CC
InChIInChI=1S/C35H40N4O4/c1-8-20-18(4)30-24(16-40)31-19(5)22(12-13-29(41)43-7)33(39-31)23-11-10-21-17(3)25(37-32(21)23)14-27-34(42)35(6,9-2)28(36-27)15-26(20)38-30/h14-16,19,22,37-38H,8-13H2,1-7H3/b25-14-,26-15-,27-14-,28-15-,30-24-,31-24-,33-23-/t19-,22-,35?/m0/s1
InChIKeyGZZLJWDKAZGKEW-JMVQBFIRSA-N
XLogP6.80
TPSA117.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.73
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[(21S,22S)-12,16-diethyl-19-formyl-12,17,21,26-tetramethyl-11-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoate with MolForge

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Related Compounds

Coproporphyrin III tetramethyl ester
CID 111075
21H,23H-Porphine-2,18-dipropanoic acid, 3,7,12,17-tetramethyl-, 2,18-dimethyl ester
CID 95097
21H,23H-Porphine-2,18-dipropanoic acid-7,12-di(ethenyl-2-14C)-3,8,13,17-tetramethyldimethylester
CID 194637
Mesoporphyrin dimethyl ester
CID 79151
Coproporphyrin I tetramethyl ester
CID 96772
Sirohydrochlorin(8-)
CID 25245154
Etiopurpurin
CID 5864210
Bacteriopheophorbide a
CID 9809054
methyl (3R,11R,12R,21S,22S)-16-acetyl-11-ethyl-22-(3-methoxy-3-oxopropyl)-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(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate
CID 20055379
21H,23H-Porphine-2,7,12,18-tetrapropanoic acid, 3,8,13,17-tetrakis(2-methoxy-2-oxoethyl)-, 2,7,12,18-tetramethyl ester
CID 137321688
Uroporphyrin I octamethyl ester
CID 66288
Bacteriochlorophyllide a
CID 139031723

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(21S,22S)-12,16-diethyl-19-formyl-12,17,21,26-tetramethyl-11-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoate?
The IUPAC name of methyl 3-[(21S,22S)-12,16-diethyl-19-formyl-12,17,21,26-tetramethyl-11-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoate (CID 10507468) is methyl 3-[(21S,22S)-12,16-diethyl-19-formyl-12,17,21,26-tetramethyl-11-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoate.
What is the SMILES notation for methyl 3-[(21S,22S)-12,16-diethyl-19-formyl-12,17,21,26-tetramethyl-11-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoate?
The canonical SMILES for methyl 3-[(21S,22S)-12,16-diethyl-19-formyl-12,17,21,26-tetramethyl-11-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoate is CCc1c(C)c2[nH]c1cc1nc(cc3[nH]c4c(c5nc(c2C=O)[C@@H](C)[C@@H]5CCC(=O)OC)CCc4c3C)C(=O)C1(C)CC.
What is the InChIKey of methyl 3-[(21S,22S)-12,16-diethyl-19-formyl-12,17,21,26-tetramethyl-11-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoate?
The InChIKey is GZZLJWDKAZGKEW-JMVQBFIRSA-N. The full InChI is InChI=1S/C35H40N4O4/c1-8-20-18(4)30-24(16-40)31-19(5)22(12-13-29(41)43-7)33(39-31)23-11-10-21-17(3)25(37-32(21)23)14-27-34(42)35(6,9-2)28(36-27)15-26(20)38-30/h14-16,19,22,37-38H,8-13H2,1-7H3/b25-14-,26-15-,27-14-,28-15-,30-24-,31-24-,33-23-/t19-,22-,35?/m0/s1.
What are the key properties of methyl 3-[(21S,22S)-12,16-diethyl-19-formyl-12,17,21,26-tetramethyl-11-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoate?
methyl 3-[(21S,22S)-12,16-diethyl-19-formyl-12,17,21,26-tetramethyl-11-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoate has a molecular weight of 580.73 g/mol, XLogP of 6.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(21S,22S)-12,16-diethyl-19-formyl-12,17,21,26-tetramethyl-11-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoate is sourced from PubChem (CID 10507468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).