4,5-diethyl-9,24-bis(3-hydroxypropyl)-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),3,5,7,9,11,13,15,17,19,21,23-dodecaen-2-one

C34H39N5O3 — CID 177489984

IUPAC4,5-diethyl-9,24-bis(3-hydroxypropyl)-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),3,5,7,9,11,13,15,17,19,21,23-dodecaen-2-one
SMILESCCc1c(CC)c2[nH]c1cc1[nH]c(cnc3ccccc3ncc3nc(c2=O)C(CCCO)=C3C)c(C)c1CCCO
InChIInChI=1S/C34H39N5O3/c1-5-22-23(6-2)32-34(42)33-25(12-10-16-41)21(4)31(39-33)19-36-27-14-8-7-13-26(27)35-18-30-20(3)24(11-9-15-40)29(37-30)17-28(22)38-32/h7-8,13-14,17-19,37-38,40-41H,5-6,9-12,15-16H2,1-4H3/b29-17-,30-18-,31-19-,35-26+,36-27+
InChIKeyRPFTZNXTUZTHFO-IZNBPWLXSA-N
MW565.72 g/mol
LogP5.97
Rot. Bonds8

About 4,5-diethyl-9,24-bis(3-hydroxypropyl)-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),3,5,7,9,11,13,15,17,19,21,23-dodecaen-2-one

4,5-diethyl-9,24-bis(3-hydroxypropyl)-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),3,5,7,9,11,13,15,17,19,21,23-dodecaen-2-one (PubChem CID 177489984) has the molecular formula C34H39N5O3 and a molecular weight of 565.72 g/mol. Its IUPAC name is 4,5-diethyl-9,24-bis(3-hydroxypropyl)-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),3,5,7,9,11,13,15,17,19,21,23-dodecaen-2-one.

Molecular Properties

Compound Name4,5-diethyl-9,24-bis(3-hydroxypropyl)-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),3,5,7,9,11,13,15,17,19,21,23-dodecaen-2-one
PubChem CID177489984
Molecular FormulaC34H39N5O3
Molecular Weight565.72 g/mol
Exact Mass565.31
IUPAC Name4,5-diethyl-9,24-bis(3-hydroxypropyl)-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),3,5,7,9,11,13,15,17,19,21,23-dodecaen-2-one
SMILESCCc1c(CC)c2[nH]c1cc1[nH]c(cnc3ccccc3ncc3nc(c2=O)C(CCCO)=C3C)c(C)c1CCCO
InChIInChI=1S/C34H39N5O3/c1-5-22-23(6-2)32-34(42)33-25(12-10-16-41)21(4)31(39-33)19-36-27-14-8-7-13-26(27)35-18-30-20(3)24(11-9-15-40)29(37-30)17-28(22)38-32/h7-8,13-14,17-19,37-38,40-41H,5-6,9-12,15-16H2,1-4H3/b29-17-,30-18-,31-19-,35-26+,36-27+
InChIKeyRPFTZNXTUZTHFO-IZNBPWLXSA-N
XLogP5.97
TPSA127.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.72
LogP ≤ 55.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4,5-diethyl-9,24-bis(3-hydroxypropyl)-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),3,5,7,9,11,13,15,17,19,21,23-dodecaen-2-one with MolForge

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Related Compounds

3-[4,5-diethyl-24-(3-hydroxypropyl)-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1,3(27),4,6,8,10,12,14,16,18,20,22(25),23-tridecaen-9-yl]propan-1-ol
CID 11787741
5,9,28-triethyl-4,10,27-trimethyl-13,24,29,30,31-pentazahexacyclo[24.2.1.13,6.18,11.014,23.016,21]hentriaconta-1,3(31),4,6,8,10,12,14,16,18,20,22,24,26(29),27-pentadecaene
CID 100971790
acetic acid;4,5-diethyl-9,24-bis(3-hydroxypropyl)-10,23-dimethyl-13,20,26-triaza-25,27-diazanidapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(24),3,5,7,9,11(26),12,14,16,18,20,22-dodecaen-2-one;lutetium
CID 11285803
3-[4,5-diethyl-24-(3-hydroxypropyl)-17-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-16-[2-(2-propoxyethoxy)ethoxy]-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),2,4,6(27),7,9,11,13,15,17,19,21,23-tridecaen-9-yl]propan-1-ol
CID 58972251
gallium;acetic acid;3-[4,5-diethyl-24-(3-hydroxypropyl)-16,17-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),2,4,6,8(26),9,11,13,15,17,19,21,23-tridecaen-9-yl]propan-1-ol
CID 135416093
3-[4,5-diethyl-24-(3-hydroxypropyl)-16,17-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),2,4,6,8(26),9,11,13,15,17,19,21,23-tridecaen-9-yl]propan-1-ol;lutetium;diacetate;hydrate
CID 135886441
2,3,7,8,12,13,17,18-octaethyl-22,23-dihydro-21H-porphyrin-5-one
CID 173381578
2,3,8,12,17,18-hexaethyl-7,13-dimethyl-22,23-dihydro-21H-corrin
CID 100952744
disodium;3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-10-oxo-23,24-dihydro-21H-porphyrin-2-yl]propanoate;bis(3-[18-(2-carboxylatoethyl)-7,12-diethyl-3,8,13,17-tetramethyl-10-oxo-22,24-dihydro-21H-porphyrin-2-yl]propanoate);indium(3+)
CID 173203154
methyl 4-[7,8,12,13-tetraethyl-18-(4-methoxy-4-oxobutyl)-10-[2-(2-methoxy-2-oxoethyl)phenyl]-3,17-dimethyl-21,23-dihydroporphyrin-2-yl]butanoate
CID 173488074
2,3,7,8,12,13,17,18-octaethyl-15-methyl-5-[2-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)ethyl]-21,22-dihydroporphyrin
CID 173483215
4,15-dibutyl-9,10-diethyl-5,14-dimethyl-29,30,31,32-tetrazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6,8,10,12,14,16(30),17,19(28),21,23,25-tetradecaene
CID 101051528

Frequently Asked Questions

What is the IUPAC name of 4,5-diethyl-9,24-bis(3-hydroxypropyl)-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),3,5,7,9,11,13,15,17,19,21,23-dodecaen-2-one?
The IUPAC name of 4,5-diethyl-9,24-bis(3-hydroxypropyl)-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),3,5,7,9,11,13,15,17,19,21,23-dodecaen-2-one (CID 177489984) is 4,5-diethyl-9,24-bis(3-hydroxypropyl)-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),3,5,7,9,11,13,15,17,19,21,23-dodecaen-2-one.
What is the SMILES notation for 4,5-diethyl-9,24-bis(3-hydroxypropyl)-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),3,5,7,9,11,13,15,17,19,21,23-dodecaen-2-one?
The canonical SMILES for 4,5-diethyl-9,24-bis(3-hydroxypropyl)-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),3,5,7,9,11,13,15,17,19,21,23-dodecaen-2-one is CCc1c(CC)c2[nH]c1cc1[nH]c(cnc3ccccc3ncc3nc(c2=O)C(CCCO)=C3C)c(C)c1CCCO.
What is the InChIKey of 4,5-diethyl-9,24-bis(3-hydroxypropyl)-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),3,5,7,9,11,13,15,17,19,21,23-dodecaen-2-one?
The InChIKey is RPFTZNXTUZTHFO-IZNBPWLXSA-N. The full InChI is InChI=1S/C34H39N5O3/c1-5-22-23(6-2)32-34(42)33-25(12-10-16-41)21(4)31(39-33)19-36-27-14-8-7-13-26(27)35-18-30-20(3)24(11-9-15-40)29(37-30)17-28(22)38-32/h7-8,13-14,17-19,37-38,40-41H,5-6,9-12,15-16H2,1-4H3/b29-17-,30-18-,31-19-,35-26+,36-27+.
What are the key properties of 4,5-diethyl-9,24-bis(3-hydroxypropyl)-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),3,5,7,9,11,13,15,17,19,21,23-dodecaen-2-one?
4,5-diethyl-9,24-bis(3-hydroxypropyl)-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),3,5,7,9,11,13,15,17,19,21,23-dodecaen-2-one has a molecular weight of 565.72 g/mol, XLogP of 5.97, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diethyl-9,24-bis(3-hydroxypropyl)-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),3,5,7,9,11,13,15,17,19,21,23-dodecaen-2-one is sourced from PubChem (CID 177489984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).