(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)-2-methyl-N-(2-pyrrolidin-1-ylethyl)penta-2,4-dienamide

C49H65N3O5 — CID 10373058

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)-2-methyl-N-(2-pyrrolidin-1-ylethyl)penta-2,4-dienamide
SMILESC=C(C)C1C(=O)c2c3c(cc4c5c(n1c24)C1(C)C(CCC2C(C)(/C=C/C=C(\C)C(=O)NCCN4CCCC4)C(O)CCC21C)C5)C1=CC(C)(C)OC(C)(C)C1C3O
InChIInChI=1S/C49H65N3O5/c1-27(2)39-42(55)37-36-30(33-26-45(4,5)57-46(6,7)38(33)41(36)54)25-31-32-24-29-15-16-34-47(8,18-13-14-28(3)44(56)50-20-23-51-21-11-12-22-51)35(53)17-19-48(34,9)49(29,10)43(32)52(39)40(31)37/h13-14,18,25-26,29,34-35,38-39,41,53-54H,1,11-12,15-17,19-24H2,2-10H3,(H,50,56)/b18-13+,28-14+
InChIKeyLAZOAUFIINYDDM-XWFCGZRHSA-N
MW776.07 g/mol
LogP8.31
Rot. Bonds7

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)-2-methyl-N-(2-pyrrolidin-1-ylethyl)penta-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)-2-methyl-N-(2-pyrrolidin-1-ylethyl)penta-2,4-dienamide (PubChem CID 10373058) has the molecular formula C49H65N3O5 and a molecular weight of 776.07 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)-2-methyl-N-(2-pyrrolidin-1-ylethyl)penta-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)-2-methyl-N-(2-pyrrolidin-1-ylethyl)penta-2,4-dienamide
PubChem CID10373058
Molecular FormulaC49H65N3O5
Molecular Weight776.07 g/mol
Exact Mass775.49
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)-2-methyl-N-(2-pyrrolidin-1-ylethyl)penta-2,4-dienamide
SMILESC=C(C)C1C(=O)c2c3c(cc4c5c(n1c24)C1(C)C(CCC2C(C)(/C=C/C=C(\C)C(=O)NCCN4CCCC4)C(O)CCC21C)C5)C1=CC(C)(C)OC(C)(C)C1C3O
InChIInChI=1S/C49H65N3O5/c1-27(2)39-42(55)37-36-30(33-26-45(4,5)57-46(6,7)38(33)41(36)54)25-31-32-24-29-15-16-34-47(8,18-13-14-28(3)44(56)50-20-23-51-21-11-12-22-51)35(53)17-19-48(34,9)49(29,10)43(32)52(39)40(31)37/h13-14,18,25-26,29,34-35,38-39,41,53-54H,1,11-12,15-17,19-24H2,2-10H3,(H,50,56)/b18-13+,28-14+
InChIKeyLAZOAUFIINYDDM-XWFCGZRHSA-N
XLogP8.31
TPSA104.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.07
LogP ≤ 58.31
H-Bond Donors ≤ 53
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)-2-methyl-N-(2-pyrrolidin-1-ylethyl)penta-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)-2-methyl-N-(2-pyrrolidin-1-ylethyl)penta-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)-2-methyl-N-(2-pyrrolidin-1-ylethyl)penta-2,4-dienamide (CID 10373058) 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)-2-methyl-N-(2-pyrrolidin-1-ylethyl)penta-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)-2-methyl-N-(2-pyrrolidin-1-ylethyl)penta-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)-2-methyl-N-(2-pyrrolidin-1-ylethyl)penta-2,4-dienamide is C=C(C)C1C(=O)c2c3c(cc4c5c(n1c24)C1(C)C(CCC2C(C)(/C=C/C=C(\C)C(=O)NCCN4CCCC4)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)-2-methyl-N-(2-pyrrolidin-1-ylethyl)penta-2,4-dienamide?
The InChIKey is LAZOAUFIINYDDM-XWFCGZRHSA-N. The full InChI is InChI=1S/C49H65N3O5/c1-27(2)39-42(55)37-36-30(33-26-45(4,5)57-46(6,7)38(33)41(36)54)25-31-32-24-29-15-16-34-47(8,18-13-14-28(3)44(56)50-20-23-51-21-11-12-22-51)35(53)17-19-48(34,9)49(29,10)43(32)52(39)40(31)37/h13-14,18,25-26,29,34-35,38-39,41,53-54H,1,11-12,15-17,19-24H2,2-10H3,(H,50,56)/b18-13+,28-14+.
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)-2-methyl-N-(2-pyrrolidin-1-ylethyl)penta-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)-2-methyl-N-(2-pyrrolidin-1-ylethyl)penta-2,4-dienamide has a molecular weight of 776.07 g/mol, XLogP of 8.31, 7 rotatable bonds, 3 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)-2-methyl-N-(2-pyrrolidin-1-ylethyl)penta-2,4-dienamide is sourced from PubChem (CID 10373058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).