octyl 4-[(28S,30R)-29-phenyl-29-heptadecacyclo[10.8.8.813,17.55,28.04,22.08,32.09,30.016,40.020,35.021,36.023,33.024,37.025,31.026,38.027,41.028,30.034,39]hentetraconta-1(20),2,4,6,8,10,12,14,16,18,21,23,25(31),26,32,34,36,38,40-nonadecaenyl]butanoate

C59H38O2 — CID 72698613

IUPACoctyl 4-[(28S,30R)-29-phenyl-29-heptadecacyclo[10.8.8.813,17.55,28.04,22.08,32.09,30.016,40.020,35.021,36.023,33.024,37.025,31.026,38.027,41.028,30.034,39]hentetraconta-1(20),2,4,6,8,10,12,14,16,18,21,23,25(31),26,32,34,36,38,40-nonadecaenyl]butanoate
SMILESCCCCCCCCOC(=O)CCCC1(c2ccccc2)[C@]23C4=c5ccc6c7ccc8c9ccc%10c%11ccc%12c%13c(c%14c%15c2c5c6c2c7c8c5c9c%10c(c%13%11)c%14c5c%152)[C@]13C=%12C=C4
InChIInChI=1S/C59H38O2/c1-2-3-4-5-6-10-26-61-38(60)14-11-25-57(27-12-8-7-9-13-27)58-36-23-24-37-35-22-20-33-31-18-16-29-28-15-17-30-32-19-21-34(36)45-43(32)48-41(30)39(28)47-40(29)42(31)49-44(33)46(35)56(59(37,57)58)54-52(49)50(47)51(48)53(54)55(45)58/h7-9,12-13,15-24H,2-6,10-11,14,25-26H2,1H3/t57?,58-,59+
InChIKeyBRVSNRNVRFLFLL-HQSVLGJOSA-N
MW778.95 g/mol
LogP13.29
Rot. Bonds12

About octyl 4-[(28S,30R)-29-phenyl-29-heptadecacyclo[10.8.8.813,17.55,28.04,22.08,32.09,30.016,40.020,35.021,36.023,33.024,37.025,31.026,38.027,41.028,30.034,39]hentetraconta-1(20),2,4,6,8,10,12,14,16,18,21,23,25(31),26,32,34,36,38,40-nonadecaenyl]butanoate

octyl 4-[(28S,30R)-29-phenyl-29-heptadecacyclo[10.8.8.813,17.55,28.04,22.08,32.09,30.016,40.020,35.021,36.023,33.024,37.025,31.026,38.027,41.028,30.034,39]hentetraconta-1(20),2,4,6,8,10,12,14,16,18,21,23,25(31),26,32,34,36,38,40-nonadecaenyl]butanoate (PubChem CID 72698613) has the molecular formula C59H38O2 and a molecular weight of 778.95 g/mol. Its IUPAC name is octyl 4-[(28S,30R)-29-phenyl-29-heptadecacyclo[10.8.8.813,17.55,28.04,22.08,32.09,30.016,40.020,35.021,36.023,33.024,37.025,31.026,38.027,41.028,30.034,39]hentetraconta-1(20),2,4,6,8,10,12,14,16,18,21,23,25(31),26,32,34,36,38,40-nonadecaenyl]butanoate.

Molecular Properties

Compound Nameoctyl 4-[(28S,30R)-29-phenyl-29-heptadecacyclo[10.8.8.813,17.55,28.04,22.08,32.09,30.016,40.020,35.021,36.023,33.024,37.025,31.026,38.027,41.028,30.034,39]hentetraconta-1(20),2,4,6,8,10,12,14,16,18,21,23,25(31),26,32,34,36,38,40-nonadecaenyl]butanoate
PubChem CID72698613
Molecular FormulaC59H38O2
Molecular Weight778.95 g/mol
Exact Mass778.29
IUPAC Nameoctyl 4-[(28S,30R)-29-phenyl-29-heptadecacyclo[10.8.8.813,17.55,28.04,22.08,32.09,30.016,40.020,35.021,36.023,33.024,37.025,31.026,38.027,41.028,30.034,39]hentetraconta-1(20),2,4,6,8,10,12,14,16,18,21,23,25(31),26,32,34,36,38,40-nonadecaenyl]butanoate
SMILESCCCCCCCCOC(=O)CCCC1(c2ccccc2)[C@]23C4=c5ccc6c7ccc8c9ccc%10c%11ccc%12c%13c(c%14c%15c2c5c6c2c7c8c5c9c%10c(c%13%11)c%14c5c%152)[C@]13C=%12C=C4
InChIInChI=1S/C59H38O2/c1-2-3-4-5-6-10-26-61-38(60)14-11-25-57(27-12-8-7-9-13-27)58-36-23-24-37-35-22-20-33-31-18-16-29-28-15-17-30-32-19-21-34(36)45-43(32)48-41(30)39(28)47-40(29)42(31)49-44(33)46(35)56(59(37,57)58)54-52(49)50(47)51(48)53(54)55(45)58/h7-9,12-13,15-24H,2-6,10-11,14,25-26H2,1H3/t57?,58-,59+
InChIKeyBRVSNRNVRFLFLL-HQSVLGJOSA-N
XLogP13.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.95
LogP ≤ 513.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze octyl 4-[(28S,30R)-29-phenyl-29-heptadecacyclo[10.8.8.813,17.55,28.04,22.08,32.09,30.016,40.020,35.021,36.023,33.024,37.025,31.026,38.027,41.028,30.034,39]hentetraconta-1(20),2,4,6,8,10,12,14,16,18,21,23,25(31),26,32,34,36,38,40-nonadecaenyl]butanoate 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

hexyl 4-oxo-4-phenylbutanoate
CID 12510433
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196
5-phenylpentyl octanoate
CID 102283660
1-O-decyl 5-O-(2-phenylethyl) pentanedioate
CID 91703319
6-O-phenyl 1-O-undecyl hexanedioate
CID 91713633
decyl 5-phenylpentanoate
CID 91723581
1-O-nonyl 5-O-(2-phenylethyl) pentanedioate
CID 91703318
hexyl 4-(36-phenyl-36-octadecacyclo[22.18.1.02,22.03,41.04,20.05,39.06,37.07,19.08,34.09,18.010,32.011,30.012,17.013,28.014,26.015,23.016,21.035,37]tritetraconta-1(43),2,4(20),5(39),6,8(34),9,11(30),12,14(26),15(23),16,18,21,24,28,32,40-octadecaenyl)butanoate
CID 130438655
1-O-heptyl 5-O-(5-methoxy-3-phenylpentyl) pentanedioate
CID 91718732
hexadecyl 4-pyren-1-ylbutanoate
CID 141155430
4-O-benzyl 1-O-octyl butanedioate
CID 528266
(3-oxo-3-phenylpropyl) octadecanoate
CID 57115638

Frequently Asked Questions

What is the IUPAC name of octyl 4-[(28S,30R)-29-phenyl-29-heptadecacyclo[10.8.8.813,17.55,28.04,22.08,32.09,30.016,40.020,35.021,36.023,33.024,37.025,31.026,38.027,41.028,30.034,39]hentetraconta-1(20),2,4,6,8,10,12,14,16,18,21,23,25(31),26,32,34,36,38,40-nonadecaenyl]butanoate?
The IUPAC name of octyl 4-[(28S,30R)-29-phenyl-29-heptadecacyclo[10.8.8.813,17.55,28.04,22.08,32.09,30.016,40.020,35.021,36.023,33.024,37.025,31.026,38.027,41.028,30.034,39]hentetraconta-1(20),2,4,6,8,10,12,14,16,18,21,23,25(31),26,32,34,36,38,40-nonadecaenyl]butanoate (CID 72698613) is octyl 4-[(28S,30R)-29-phenyl-29-heptadecacyclo[10.8.8.813,17.55,28.04,22.08,32.09,30.016,40.020,35.021,36.023,33.024,37.025,31.026,38.027,41.028,30.034,39]hentetraconta-1(20),2,4,6,8,10,12,14,16,18,21,23,25(31),26,32,34,36,38,40-nonadecaenyl]butanoate.
What is the SMILES notation for octyl 4-[(28S,30R)-29-phenyl-29-heptadecacyclo[10.8.8.813,17.55,28.04,22.08,32.09,30.016,40.020,35.021,36.023,33.024,37.025,31.026,38.027,41.028,30.034,39]hentetraconta-1(20),2,4,6,8,10,12,14,16,18,21,23,25(31),26,32,34,36,38,40-nonadecaenyl]butanoate?
The canonical SMILES for octyl 4-[(28S,30R)-29-phenyl-29-heptadecacyclo[10.8.8.813,17.55,28.04,22.08,32.09,30.016,40.020,35.021,36.023,33.024,37.025,31.026,38.027,41.028,30.034,39]hentetraconta-1(20),2,4,6,8,10,12,14,16,18,21,23,25(31),26,32,34,36,38,40-nonadecaenyl]butanoate is CCCCCCCCOC(=O)CCCC1(c2ccccc2)[C@]23C4=c5ccc6c7ccc8c9ccc%10c%11ccc%12c%13c(c%14c%15c2c5c6c2c7c8c5c9c%10c(c%13%11)c%14c5c%152)[C@]13C=%12C=C4.
What is the InChIKey of octyl 4-[(28S,30R)-29-phenyl-29-heptadecacyclo[10.8.8.813,17.55,28.04,22.08,32.09,30.016,40.020,35.021,36.023,33.024,37.025,31.026,38.027,41.028,30.034,39]hentetraconta-1(20),2,4,6,8,10,12,14,16,18,21,23,25(31),26,32,34,36,38,40-nonadecaenyl]butanoate?
The InChIKey is BRVSNRNVRFLFLL-HQSVLGJOSA-N. The full InChI is InChI=1S/C59H38O2/c1-2-3-4-5-6-10-26-61-38(60)14-11-25-57(27-12-8-7-9-13-27)58-36-23-24-37-35-22-20-33-31-18-16-29-28-15-17-30-32-19-21-34(36)45-43(32)48-41(30)39(28)47-40(29)42(31)49-44(33)46(35)56(59(37,57)58)54-52(49)50(47)51(48)53(54)55(45)58/h7-9,12-13,15-24H,2-6,10-11,14,25-26H2,1H3/t57?,58-,59+.
What are the key properties of octyl 4-[(28S,30R)-29-phenyl-29-heptadecacyclo[10.8.8.813,17.55,28.04,22.08,32.09,30.016,40.020,35.021,36.023,33.024,37.025,31.026,38.027,41.028,30.034,39]hentetraconta-1(20),2,4,6,8,10,12,14,16,18,21,23,25(31),26,32,34,36,38,40-nonadecaenyl]butanoate?
octyl 4-[(28S,30R)-29-phenyl-29-heptadecacyclo[10.8.8.813,17.55,28.04,22.08,32.09,30.016,40.020,35.021,36.023,33.024,37.025,31.026,38.027,41.028,30.034,39]hentetraconta-1(20),2,4,6,8,10,12,14,16,18,21,23,25(31),26,32,34,36,38,40-nonadecaenyl]butanoate has a molecular weight of 778.95 g/mol, XLogP of 13.29, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 4-[(28S,30R)-29-phenyl-29-heptadecacyclo[10.8.8.813,17.55,28.04,22.08,32.09,30.016,40.020,35.021,36.023,33.024,37.025,31.026,38.027,41.028,30.034,39]hentetraconta-1(20),2,4,6,8,10,12,14,16,18,21,23,25(31),26,32,34,36,38,40-nonadecaenyl]butanoate is sourced from PubChem (CID 72698613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).