N-[(1S,2R,5S,7R,9R,10S,14R,15S,19S)-19-ethyl-14-methyl-13,21-dioxo-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-15-yl]furan-2-carboxamide

C38H53NO10 — CID 121296262

IUPACN-[(1S,2R,5S,7R,9R,10S,14R,15S,19S)-19-ethyl-14-methyl-13,21-dioxo-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-15-yl]furan-2-carboxamide
SMILESCC[C@H]1CCC[C@H](NC(=O)c2ccco2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](OC5OC(C)C(OC)C(OC)C5OC)C[C@@H]34)[C@@H]2CC(=O)O1
InChIInChI=1S/C38H53NO10/c1-7-23-10-8-11-30(39-37(42)31-12-9-15-46-31)20(2)33(41)29-18-27-25(28(29)19-32(40)48-23)14-13-22-16-24(17-26(22)27)49-38-36(45-6)35(44-5)34(43-4)21(3)47-38/h9,12-15,18,20-28,30,34-36,38H,7-8,10-11,16-17,19H2,1-6H3,(H,39,42)/t20-,21?,22-,23+,24-,25-,26-,27-,28+,30+,34?,35?,36?,38?/m1/s1
InChIKeyICZRTEKDVKLUMP-RLFFUCCASA-N
MW683.84 g/mol
LogP5.04
Rot. Bonds8

About N-[(1S,2R,5S,7R,9R,10S,14R,15S,19S)-19-ethyl-14-methyl-13,21-dioxo-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-15-yl]furan-2-carboxamide

N-[(1S,2R,5S,7R,9R,10S,14R,15S,19S)-19-ethyl-14-methyl-13,21-dioxo-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-15-yl]furan-2-carboxamide (PubChem CID 121296262) has the molecular formula C38H53NO10 and a molecular weight of 683.84 g/mol. Its IUPAC name is N-[(1S,2R,5S,7R,9R,10S,14R,15S,19S)-19-ethyl-14-methyl-13,21-dioxo-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-15-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R,5S,7R,9R,10S,14R,15S,19S)-19-ethyl-14-methyl-13,21-dioxo-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-15-yl]furan-2-carboxamide
PubChem CID121296262
Molecular FormulaC38H53NO10
Molecular Weight683.84 g/mol
Exact Mass683.37
IUPAC NameN-[(1S,2R,5S,7R,9R,10S,14R,15S,19S)-19-ethyl-14-methyl-13,21-dioxo-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-15-yl]furan-2-carboxamide
SMILESCC[C@H]1CCC[C@H](NC(=O)c2ccco2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](OC5OC(C)C(OC)C(OC)C5OC)C[C@@H]34)[C@@H]2CC(=O)O1
InChIInChI=1S/C38H53NO10/c1-7-23-10-8-11-30(39-37(42)31-12-9-15-46-31)20(2)33(41)29-18-27-25(28(29)19-32(40)48-23)14-13-22-16-24(17-26(22)27)49-38-36(45-6)35(44-5)34(43-4)21(3)47-38/h9,12-15,18,20-28,30,34-36,38H,7-8,10-11,16-17,19H2,1-6H3,(H,39,42)/t20-,21?,22-,23+,24-,25-,26-,27-,28+,30+,34?,35?,36?,38?/m1/s1
InChIKeyICZRTEKDVKLUMP-RLFFUCCASA-N
XLogP5.04
TPSA131.76 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.84
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[(1S,2R,5S,7R,9R,10S,14R,15S,19S)-19-ethyl-14-methyl-13,21-dioxo-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-15-yl]furan-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,5S,7R,9R,10S,14R,15S,19S)-19-ethyl-14-methyl-13,21-dioxo-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-15-yl]furan-2-carboxamide?
The IUPAC name of N-[(1S,2R,5S,7R,9R,10S,14R,15S,19S)-19-ethyl-14-methyl-13,21-dioxo-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-15-yl]furan-2-carboxamide (CID 121296262) is N-[(1S,2R,5S,7R,9R,10S,14R,15S,19S)-19-ethyl-14-methyl-13,21-dioxo-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-15-yl]furan-2-carboxamide.
What is the SMILES notation for N-[(1S,2R,5S,7R,9R,10S,14R,15S,19S)-19-ethyl-14-methyl-13,21-dioxo-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-15-yl]furan-2-carboxamide?
The canonical SMILES for N-[(1S,2R,5S,7R,9R,10S,14R,15S,19S)-19-ethyl-14-methyl-13,21-dioxo-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-15-yl]furan-2-carboxamide is CC[C@H]1CCC[C@H](NC(=O)c2ccco2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](OC5OC(C)C(OC)C(OC)C5OC)C[C@@H]34)[C@@H]2CC(=O)O1.
What is the InChIKey of N-[(1S,2R,5S,7R,9R,10S,14R,15S,19S)-19-ethyl-14-methyl-13,21-dioxo-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-15-yl]furan-2-carboxamide?
The InChIKey is ICZRTEKDVKLUMP-RLFFUCCASA-N. The full InChI is InChI=1S/C38H53NO10/c1-7-23-10-8-11-30(39-37(42)31-12-9-15-46-31)20(2)33(41)29-18-27-25(28(29)19-32(40)48-23)14-13-22-16-24(17-26(22)27)49-38-36(45-6)35(44-5)34(43-4)21(3)47-38/h9,12-15,18,20-28,30,34-36,38H,7-8,10-11,16-17,19H2,1-6H3,(H,39,42)/t20-,21?,22-,23+,24-,25-,26-,27-,28+,30+,34?,35?,36?,38?/m1/s1.
What are the key properties of N-[(1S,2R,5S,7R,9R,10S,14R,15S,19S)-19-ethyl-14-methyl-13,21-dioxo-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-15-yl]furan-2-carboxamide?
N-[(1S,2R,5S,7R,9R,10S,14R,15S,19S)-19-ethyl-14-methyl-13,21-dioxo-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-15-yl]furan-2-carboxamide has a molecular weight of 683.84 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,5S,7R,9R,10S,14R,15S,19S)-19-ethyl-14-methyl-13,21-dioxo-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-15-yl]furan-2-carboxamide is sourced from PubChem (CID 121296262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).