(2E,4E)-5-(7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl)-N-(1-hydroxypentan-2-yl)-2-methylpenta-2,4-dienamide

C48H64N2O6 — CID 10078875

IUPAC(2E,4E)-5-(7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl)-N-(1-hydroxypentan-2-yl)-2-methylpenta-2,4-dienamide
SMILESC=C(C)C1C(=O)c2c3c(cc4c5c(n1c24)C1(C)C(CCC2C(C)(/C=C/C=C(\C)C(=O)NC(CO)CCC)C(O)CCC21C)C5)C1=CC(C)(C)OC(C)(C)C1C3O
InChIInChI=1S/C48H64N2O6/c1-12-14-28(24-51)49-43(55)26(4)15-13-19-46(9)33-17-16-27-21-31-30-22-29-32-23-44(5,6)56-45(7,8)37(32)40(53)35(29)36-39(30)50(38(25(2)3)41(36)54)42(31)48(27,11)47(33,10)20-18-34(46)52/h13,15,19,22-23,27-28,33-34,37-38,40,51-53H,2,12,14,16-18,20-21,24H2,1,3-11H3,(H,49,55)/b19-13+,26-15+
InChIKeyOVPWDCHJZJOCQF-PNDRSNCWSA-N
MW765.05 g/mol
LogP8.38
Rot. Bonds8

About (2E,4E)-5-(7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl)-N-(1-hydroxypentan-2-yl)-2-methylpenta-2,4-dienamide

(2E,4E)-5-(7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl)-N-(1-hydroxypentan-2-yl)-2-methylpenta-2,4-dienamide (PubChem CID 10078875) has the molecular formula C48H64N2O6 and a molecular weight of 765.05 g/mol. Its IUPAC name is (2E,4E)-5-(7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl)-N-(1-hydroxypentan-2-yl)-2-methylpenta-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-5-(7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl)-N-(1-hydroxypentan-2-yl)-2-methylpenta-2,4-dienamide
PubChem CID10078875
Molecular FormulaC48H64N2O6
Molecular Weight765.05 g/mol
Exact Mass764.48
IUPAC Name(2E,4E)-5-(7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl)-N-(1-hydroxypentan-2-yl)-2-methylpenta-2,4-dienamide
SMILESC=C(C)C1C(=O)c2c3c(cc4c5c(n1c24)C1(C)C(CCC2C(C)(/C=C/C=C(\C)C(=O)NC(CO)CCC)C(O)CCC21C)C5)C1=CC(C)(C)OC(C)(C)C1C3O
InChIInChI=1S/C48H64N2O6/c1-12-14-28(24-51)49-43(55)26(4)15-13-19-46(9)33-17-16-27-21-31-30-22-29-32-23-44(5,6)56-45(7,8)37(32)40(53)35(29)36-39(30)50(38(25(2)3)41(36)54)42(31)48(27,11)47(33,10)20-18-34(46)52/h13,15,19,22-23,27-28,33-34,37-38,40,51-53H,2,12,14,16-18,20-21,24H2,1,3-11H3,(H,49,55)/b19-13+,26-15+
InChIKeyOVPWDCHJZJOCQF-PNDRSNCWSA-N
XLogP8.38
TPSA121.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.05
LogP ≤ 58.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4E)-5-(7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl)-N-(1-hydroxypentan-2-yl)-2-methylpenta-2,4-dienamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl)-N-(1-hydroxypentan-2-yl)-2-methylpenta-2,4-dienamide?
The IUPAC name of (2E,4E)-5-(7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl)-N-(1-hydroxypentan-2-yl)-2-methylpenta-2,4-dienamide (CID 10078875) is (2E,4E)-5-(7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl)-N-(1-hydroxypentan-2-yl)-2-methylpenta-2,4-dienamide.
What is the SMILES notation for (2E,4E)-5-(7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl)-N-(1-hydroxypentan-2-yl)-2-methylpenta-2,4-dienamide?
The canonical SMILES for (2E,4E)-5-(7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl)-N-(1-hydroxypentan-2-yl)-2-methylpenta-2,4-dienamide is C=C(C)C1C(=O)c2c3c(cc4c5c(n1c24)C1(C)C(CCC2C(C)(/C=C/C=C(\C)C(=O)NC(CO)CCC)C(O)CCC21C)C5)C1=CC(C)(C)OC(C)(C)C1C3O.
What is the InChIKey of (2E,4E)-5-(7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl)-N-(1-hydroxypentan-2-yl)-2-methylpenta-2,4-dienamide?
The InChIKey is OVPWDCHJZJOCQF-PNDRSNCWSA-N. The full InChI is InChI=1S/C48H64N2O6/c1-12-14-28(24-51)49-43(55)26(4)15-13-19-46(9)33-17-16-27-21-31-30-22-29-32-23-44(5,6)56-45(7,8)37(32)40(53)35(29)36-39(30)50(38(25(2)3)41(36)54)42(31)48(27,11)47(33,10)20-18-34(46)52/h13,15,19,22-23,27-28,33-34,37-38,40,51-53H,2,12,14,16-18,20-21,24H2,1,3-11H3,(H,49,55)/b19-13+,26-15+.
What are the key properties of (2E,4E)-5-(7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl)-N-(1-hydroxypentan-2-yl)-2-methylpenta-2,4-dienamide?
(2E,4E)-5-(7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl)-N-(1-hydroxypentan-2-yl)-2-methylpenta-2,4-dienamide has a molecular weight of 765.05 g/mol, XLogP of 8.38, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl)-N-(1-hydroxypentan-2-yl)-2-methylpenta-2,4-dienamide is sourced from PubChem (CID 10078875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).