20-ethyl-23-(3-methylbutyl)-14-(6-methyloctyl)-30-(3-methylpentyl)-17-pentan-2-yl-9-azaundecacyclo[19.16.0.02,18.03,35.04,16.05,13.06,34.08,12.024,37.027,36.028,33]heptatriaconta-1(21),2(18),3,5(13),6,8(12),9,14,16,19,22,24(37),25,27(36),28(33),29,31,34-octadecaene

C63H71N — CID 88930547

IUPAC20-ethyl-23-(3-methylbutyl)-14-(6-methyloctyl)-30-(3-methylpentyl)-17-pentan-2-yl-9-azaundecacyclo[19.16.0.02,18.03,35.04,16.05,13.06,34.08,12.024,37.027,36.028,33]heptatriaconta-1(21),2(18),3,5(13),6,8(12),9,14,16,19,22,24(37),25,27(36),28(33),29,31,34-octadecaene
SMILESCCCC(C)c1c2cc(CCCCCC(C)CC)c3c4c(cc5c3c2c2c3c1cc(CC)c1cc(CCC(C)C)c6ccc7c8cc(CCC(C)CC)ccc8c5c2c7c6c13)N=CC4
InChIInChI=1S/C63H71N/c1-10-17-38(9)53-49-31-40(13-4)47-32-41(24-20-35(5)6)43-26-27-45-48-30-39(22-21-37(8)12-3)23-25-44(48)55-51-34-52-46(28-29-64-52)54-42(19-16-14-15-18-36(7)11-2)33-50(53)61(59(51)54)63-60(49)58(47)56(43)57(45)62(55)63/h23,25-27,29-38H,10-22,24,28H2,1-9H3
InChIKeyWOGSWTOGXRQVPV-UHFFFAOYSA-N
MW842.27 g/mol
LogP19.26
Rot. Bonds18

About 20-ethyl-23-(3-methylbutyl)-14-(6-methyloctyl)-30-(3-methylpentyl)-17-pentan-2-yl-9-azaundecacyclo[19.16.0.02,18.03,35.04,16.05,13.06,34.08,12.024,37.027,36.028,33]heptatriaconta-1(21),2(18),3,5(13),6,8(12),9,14,16,19,22,24(37),25,27(36),28(33),29,31,34-octadecaene

20-ethyl-23-(3-methylbutyl)-14-(6-methyloctyl)-30-(3-methylpentyl)-17-pentan-2-yl-9-azaundecacyclo[19.16.0.02,18.03,35.04,16.05,13.06,34.08,12.024,37.027,36.028,33]heptatriaconta-1(21),2(18),3,5(13),6,8(12),9,14,16,19,22,24(37),25,27(36),28(33),29,31,34-octadecaene (PubChem CID 88930547) has the molecular formula C63H71N and a molecular weight of 842.27 g/mol. Its IUPAC name is 20-ethyl-23-(3-methylbutyl)-14-(6-methyloctyl)-30-(3-methylpentyl)-17-pentan-2-yl-9-azaundecacyclo[19.16.0.02,18.03,35.04,16.05,13.06,34.08,12.024,37.027,36.028,33]heptatriaconta-1(21),2(18),3,5(13),6,8(12),9,14,16,19,22,24(37),25,27(36),28(33),29,31,34-octadecaene.

Molecular Properties

Compound Name20-ethyl-23-(3-methylbutyl)-14-(6-methyloctyl)-30-(3-methylpentyl)-17-pentan-2-yl-9-azaundecacyclo[19.16.0.02,18.03,35.04,16.05,13.06,34.08,12.024,37.027,36.028,33]heptatriaconta-1(21),2(18),3,5(13),6,8(12),9,14,16,19,22,24(37),25,27(36),28(33),29,31,34-octadecaene
PubChem CID88930547
Molecular FormulaC63H71N
Molecular Weight842.27 g/mol
Exact Mass841.56
IUPAC Name20-ethyl-23-(3-methylbutyl)-14-(6-methyloctyl)-30-(3-methylpentyl)-17-pentan-2-yl-9-azaundecacyclo[19.16.0.02,18.03,35.04,16.05,13.06,34.08,12.024,37.027,36.028,33]heptatriaconta-1(21),2(18),3,5(13),6,8(12),9,14,16,19,22,24(37),25,27(36),28(33),29,31,34-octadecaene
SMILESCCCC(C)c1c2cc(CCCCCC(C)CC)c3c4c(cc5c3c2c2c3c1cc(CC)c1cc(CCC(C)C)c6ccc7c8cc(CCC(C)CC)ccc8c5c2c7c6c13)N=CC4
InChIInChI=1S/C63H71N/c1-10-17-38(9)53-49-31-40(13-4)47-32-41(24-20-35(5)6)43-26-27-45-48-30-39(22-21-37(8)12-3)23-25-44(48)55-51-34-52-46(28-29-64-52)54-42(19-16-14-15-18-36(7)11-2)33-50(53)61(59(51)54)63-60(49)58(47)56(43)57(45)62(55)63/h23,25-27,29-38H,10-22,24,28H2,1-9H3
InChIKeyWOGSWTOGXRQVPV-UHFFFAOYSA-N
XLogP19.26
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.27
LogP ≤ 519.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 20-ethyl-23-(3-methylbutyl)-14-(6-methyloctyl)-30-(3-methylpentyl)-17-pentan-2-yl-9-azaundecacyclo[19.16.0.02,18.03,35.04,16.05,13.06,34.08,12.024,37.027,36.028,33]heptatriaconta-1(21),2(18),3,5(13),6,8(12),9,14,16,19,22,24(37),25,27(36),28(33),29,31,34-octadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-ethyl-23-(3-methylbutyl)-14-(6-methyloctyl)-30-(3-methylpentyl)-17-pentan-2-yl-9-azaundecacyclo[19.16.0.02,18.03,35.04,16.05,13.06,34.08,12.024,37.027,36.028,33]heptatriaconta-1(21),2(18),3,5(13),6,8(12),9,14,16,19,22,24(37),25,27(36),28(33),29,31,34-octadecaene?
The IUPAC name of 20-ethyl-23-(3-methylbutyl)-14-(6-methyloctyl)-30-(3-methylpentyl)-17-pentan-2-yl-9-azaundecacyclo[19.16.0.02,18.03,35.04,16.05,13.06,34.08,12.024,37.027,36.028,33]heptatriaconta-1(21),2(18),3,5(13),6,8(12),9,14,16,19,22,24(37),25,27(36),28(33),29,31,34-octadecaene (CID 88930547) is 20-ethyl-23-(3-methylbutyl)-14-(6-methyloctyl)-30-(3-methylpentyl)-17-pentan-2-yl-9-azaundecacyclo[19.16.0.02,18.03,35.04,16.05,13.06,34.08,12.024,37.027,36.028,33]heptatriaconta-1(21),2(18),3,5(13),6,8(12),9,14,16,19,22,24(37),25,27(36),28(33),29,31,34-octadecaene.
What is the SMILES notation for 20-ethyl-23-(3-methylbutyl)-14-(6-methyloctyl)-30-(3-methylpentyl)-17-pentan-2-yl-9-azaundecacyclo[19.16.0.02,18.03,35.04,16.05,13.06,34.08,12.024,37.027,36.028,33]heptatriaconta-1(21),2(18),3,5(13),6,8(12),9,14,16,19,22,24(37),25,27(36),28(33),29,31,34-octadecaene?
The canonical SMILES for 20-ethyl-23-(3-methylbutyl)-14-(6-methyloctyl)-30-(3-methylpentyl)-17-pentan-2-yl-9-azaundecacyclo[19.16.0.02,18.03,35.04,16.05,13.06,34.08,12.024,37.027,36.028,33]heptatriaconta-1(21),2(18),3,5(13),6,8(12),9,14,16,19,22,24(37),25,27(36),28(33),29,31,34-octadecaene is CCCC(C)c1c2cc(CCCCCC(C)CC)c3c4c(cc5c3c2c2c3c1cc(CC)c1cc(CCC(C)C)c6ccc7c8cc(CCC(C)CC)ccc8c5c2c7c6c13)N=CC4.
What is the InChIKey of 20-ethyl-23-(3-methylbutyl)-14-(6-methyloctyl)-30-(3-methylpentyl)-17-pentan-2-yl-9-azaundecacyclo[19.16.0.02,18.03,35.04,16.05,13.06,34.08,12.024,37.027,36.028,33]heptatriaconta-1(21),2(18),3,5(13),6,8(12),9,14,16,19,22,24(37),25,27(36),28(33),29,31,34-octadecaene?
The InChIKey is WOGSWTOGXRQVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H71N/c1-10-17-38(9)53-49-31-40(13-4)47-32-41(24-20-35(5)6)43-26-27-45-48-30-39(22-21-37(8)12-3)23-25-44(48)55-51-34-52-46(28-29-64-52)54-42(19-16-14-15-18-36(7)11-2)33-50(53)61(59(51)54)63-60(49)58(47)56(43)57(45)62(55)63/h23,25-27,29-38H,10-22,24,28H2,1-9H3.
What are the key properties of 20-ethyl-23-(3-methylbutyl)-14-(6-methyloctyl)-30-(3-methylpentyl)-17-pentan-2-yl-9-azaundecacyclo[19.16.0.02,18.03,35.04,16.05,13.06,34.08,12.024,37.027,36.028,33]heptatriaconta-1(21),2(18),3,5(13),6,8(12),9,14,16,19,22,24(37),25,27(36),28(33),29,31,34-octadecaene?
20-ethyl-23-(3-methylbutyl)-14-(6-methyloctyl)-30-(3-methylpentyl)-17-pentan-2-yl-9-azaundecacyclo[19.16.0.02,18.03,35.04,16.05,13.06,34.08,12.024,37.027,36.028,33]heptatriaconta-1(21),2(18),3,5(13),6,8(12),9,14,16,19,22,24(37),25,27(36),28(33),29,31,34-octadecaene has a molecular weight of 842.27 g/mol, XLogP of 19.26, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 20-ethyl-23-(3-methylbutyl)-14-(6-methyloctyl)-30-(3-methylpentyl)-17-pentan-2-yl-9-azaundecacyclo[19.16.0.02,18.03,35.04,16.05,13.06,34.08,12.024,37.027,36.028,33]heptatriaconta-1(21),2(18),3,5(13),6,8(12),9,14,16,19,22,24(37),25,27(36),28(33),29,31,34-octadecaene is sourced from PubChem (CID 88930547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).