[(Z)-5-[[6-[(2E,4E)-5-[(3R,6S)-6-[2-(cyclobutylamino)-2-oxoethyl]-3-hydroxy-4-methoxy-4-methyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;ethane;propanamide

C38H65N3O9 — CID 144618384

About [(Z)-5-[[6-[(2E,4E)-5-[(3R,6S)-6-[2-(cyclobutylamino)-2-oxoethyl]-3-hydroxy-4-methoxy-4-methyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;ethane;propanamide

[(Z)-5-[[6-[(2E,4E)-5-[(3R,6S)-6-[2-(cyclobutylamino)-2-oxoethyl]-3-hydroxy-4-methoxy-4-methyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;ethane;propanamide (PubChem CID 144618384) has the molecular formula C38H65N3O9 and a molecular weight of 707.95 g/mol. Its IUPAC name is [(Z)-5-[[6-[(2E,4E)-5-[(3R,6S)-6-[2-(cyclobutylamino)-2-oxoethyl]-3-hydroxy-4-methoxy-4-methyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;ethane;propanamide.

Molecular Properties

• Compound Name: [(Z)-5-[[6-[(2E,4E)-5-[(3R,6S)-6-[2-(cyclobutylamino)-2-oxoethyl]-3-hydroxy-4-methoxy-4-methyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;ethane;propanamide
• PubChem CID: 144618384
• Molecular Formula: C38H65N3O9
• Molecular Weight: 707.95 g/mol
• Exact Mass: 707.47
• IUPAC Name: [(Z)-5-[[6-[(2E,4E)-5-[(3R,6S)-6-[2-(cyclobutylamino)-2-oxoethyl]-3-hydroxy-4-methoxy-4-methyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;ethane;propanamide
• SMILES: CC.CCC(N)=O.COC1(C)C[C@@H](CC(=O)NC2CCC2)OC(/C=C/C(C)=C/CC2OC(C)C(NC(=O)/C=C\C(C)OC(C)=O)CC2C)[C@H]1O
• InChI: InChI=1S/C33H52N2O8.C3H7NO.C2H6/c1-20(11-14-28-21(2)17-27(23(4)42-28)35-30(37)16-13-22(3)41-24(5)36)12-15-29-32(39)33(6,40-7)19-26(43-29)18-31(38)34-25-9-8-10-25;1-2-3(4)5;1-2/h11-13,15-16,21-23,25-29,32,39H,8-10,14,17-19H2,1-7H3,(H,34,38)(H,35,37);2H2,1H3,(H2,4,5);1-2H3/b15-12+,16-13-,20-11+;;/t21?,22?,23?,26-,27?,28?,29?,32-,33?;;/m1../s1
• InChIKey: XPFXQJMIXJBBJG-UYPRJKOHSA-N
• XLogP: 4.58
• TPSA: 175.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	707.95
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(Z)-5-[[6-[(2E,4E)-5-[(3R,6S)-6-[2-(cyclobutylamino)-2-oxoethyl]-3-hydroxy-4-methoxy-4-methyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;ethane;propanamide?

The IUPAC name of [(Z)-5-[[6-[(2E,4E)-5-[(3R,6S)-6-[2-(cyclobutylamino)-2-oxoethyl]-3-hydroxy-4-methoxy-4-methyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;ethane;propanamide (CID 144618384) is [(Z)-5-[[6-[(2E,4E)-5-[(3R,6S)-6-[2-(cyclobutylamino)-2-oxoethyl]-3-hydroxy-4-methoxy-4-methyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;ethane;propanamide.

What is the SMILES notation for [(Z)-5-[[6-[(2E,4E)-5-[(3R,6S)-6-[2-(cyclobutylamino)-2-oxoethyl]-3-hydroxy-4-methoxy-4-methyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;ethane;propanamide?

The canonical SMILES for [(Z)-5-[[6-[(2E,4E)-5-[(3R,6S)-6-[2-(cyclobutylamino)-2-oxoethyl]-3-hydroxy-4-methoxy-4-methyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;ethane;propanamide is CC.CCC(N)=O.COC1(C)C[C@@H](CC(=O)NC2CCC2)OC(/C=C/C(C)=C/CC2OC(C)C(NC(=O)/C=C\C(C)OC(C)=O)CC2C)[C@H]1O.

What is the InChIKey of [(Z)-5-[[6-[(2E,4E)-5-[(3R,6S)-6-[2-(cyclobutylamino)-2-oxoethyl]-3-hydroxy-4-methoxy-4-methyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;ethane;propanamide?

The InChIKey is XPFXQJMIXJBBJG-UYPRJKOHSA-N. The full InChI is InChI=1S/C33H52N2O8.C3H7NO.C2H6/c1-20(11-14-28-21(2)17-27(23(4)42-28)35-30(37)16-13-22(3)41-24(5)36)12-15-29-32(39)33(6,40-7)19-26(43-29)18-31(38)34-25-9-8-10-25;1-2-3(4)5;1-2/h11-13,15-16,21-23,25-29,32,39H,8-10,14,17-19H2,1-7H3,(H,34,38)(H,35,37);2H2,1H3,(H2,4,5);1-2H3/b15-12+,16-13-,20-11+;;/t21?,22?,23?,26-,27?,28?,29?,32-,33?;;/m1../s1.

What are the key properties of [(Z)-5-[[6-[(2E,4E)-5-[(3R,6S)-6-[2-(cyclobutylamino)-2-oxoethyl]-3-hydroxy-4-methoxy-4-methyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;ethane;propanamide?

[(Z)-5-[[6-[(2E,4E)-5-[(3R,6S)-6-[2-(cyclobutylamino)-2-oxoethyl]-3-hydroxy-4-methoxy-4-methyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;ethane;propanamide has a molecular weight of 707.95 g/mol, XLogP of 4.58, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-5-[[6-[(2E,4E)-5-[(3R,6S)-6-[2-(cyclobutylamino)-2-oxoethyl]-3-hydroxy-4-methoxy-4-methyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;ethane;propanamide is sourced from PubChem (CID 144618384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).