[(Z)-5-[[6-[(2E,4E)-5-[(3R,6S)-3-hydroxy-4-methoxy-4-methyl-6-(2-oxoethyl)oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;N-methyl-4-(methylaminosulfanyloxy)aniline

C37H57N3O9S — CID 144618440

About [(Z)-5-[[6-[(2E,4E)-5-[(3R,6S)-3-hydroxy-4-methoxy-4-methyl-6-(2-oxoethyl)oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;N-methyl-4-(methylaminosulfanyloxy)aniline

[(Z)-5-[[6-[(2E,4E)-5-[(3R,6S)-3-hydroxy-4-methoxy-4-methyl-6-(2-oxoethyl)oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;N-methyl-4-(methylaminosulfanyloxy)aniline (PubChem CID 144618440) has the molecular formula C37H57N3O9S and a molecular weight of 719.94 g/mol. Its IUPAC name is [(Z)-5-[[6-[(2E,4E)-5-[(3R,6S)-3-hydroxy-4-methoxy-4-methyl-6-(2-oxoethyl)oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;N-methyl-4-(methylaminosulfanyloxy)aniline.

Molecular Properties

• Compound Name: [(Z)-5-[[6-[(2E,4E)-5-[(3R,6S)-3-hydroxy-4-methoxy-4-methyl-6-(2-oxoethyl)oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;N-methyl-4-(methylaminosulfanyloxy)aniline
• PubChem CID: 144618440
• Molecular Formula: C37H57N3O9S
• Molecular Weight: 719.94 g/mol
• Exact Mass: 719.38
• IUPAC Name: [(Z)-5-[[6-[(2E,4E)-5-[(3R,6S)-3-hydroxy-4-methoxy-4-methyl-6-(2-oxoethyl)oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;N-methyl-4-(methylaminosulfanyloxy)aniline
• SMILES: CNSOc1ccc(NC)cc1.COC1(C)C[C@@H](CC=O)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/C29H45NO8.C8H12N2OS/c1-18(9-12-26-28(34)29(6,35-7)17-23(38-26)14-15-31)8-11-25-19(2)16-24(21(4)37-25)30-27(33)13-10-20(3)36-22(5)32;1-9-7-3-5-8(6-4-7)11-12-10-2/h8-10,12-13,15,19-21,23-26,28,34H,11,14,16-17H2,1-7H3,(H,30,33);3-6,9-10H,1-2H3/b12-9+,13-10-,18-8+;/t19?,20?,21?,23-,24?,25?,26?,28-,29?;/m1./s1
• InChIKey: WHEOPSSJELTAGC-NQJIBWMRSA-N
• XLogP: 5.09
• TPSA: 153.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	719.94
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(Z)-5-[[6-[(2E,4E)-5-[(3R,6S)-3-hydroxy-4-methoxy-4-methyl-6-(2-oxoethyl)oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;N-methyl-4-(methylaminosulfanyloxy)aniline?

The IUPAC name of [(Z)-5-[[6-[(2E,4E)-5-[(3R,6S)-3-hydroxy-4-methoxy-4-methyl-6-(2-oxoethyl)oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;N-methyl-4-(methylaminosulfanyloxy)aniline (CID 144618440) is [(Z)-5-[[6-[(2E,4E)-5-[(3R,6S)-3-hydroxy-4-methoxy-4-methyl-6-(2-oxoethyl)oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;N-methyl-4-(methylaminosulfanyloxy)aniline.

What is the SMILES notation for [(Z)-5-[[6-[(2E,4E)-5-[(3R,6S)-3-hydroxy-4-methoxy-4-methyl-6-(2-oxoethyl)oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;N-methyl-4-(methylaminosulfanyloxy)aniline?

The canonical SMILES for [(Z)-5-[[6-[(2E,4E)-5-[(3R,6S)-3-hydroxy-4-methoxy-4-methyl-6-(2-oxoethyl)oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;N-methyl-4-(methylaminosulfanyloxy)aniline is CNSOc1ccc(NC)cc1.COC1(C)C[C@@H](CC=O)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)-3-hydroxy-4-methoxy-4-methyl-6-(2-oxoethyl)oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;N-methyl-4-(methylaminosulfanyloxy)aniline?

The InChIKey is WHEOPSSJELTAGC-NQJIBWMRSA-N. The full InChI is InChI=1S/C29H45NO8.C8H12N2OS/c1-18(9-12-26-28(34)29(6,35-7)17-23(38-26)14-15-31)8-11-25-19(2)16-24(21(4)37-25)30-27(33)13-10-20(3)36-22(5)32;1-9-7-3-5-8(6-4-7)11-12-10-2/h8-10,12-13,15,19-21,23-26,28,34H,11,14,16-17H2,1-7H3,(H,30,33);3-6,9-10H,1-2H3/b12-9+,13-10-,18-8+;/t19?,20?,21?,23-,24?,25?,26?,28-,29?;/m1./s1.

What are the key properties of [(Z)-5-[[6-[(2E,4E)-5-[(3R,6S)-3-hydroxy-4-methoxy-4-methyl-6-(2-oxoethyl)oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;N-methyl-4-(methylaminosulfanyloxy)aniline?

[(Z)-5-[[6-[(2E,4E)-5-[(3R,6S)-3-hydroxy-4-methoxy-4-methyl-6-(2-oxoethyl)oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;N-methyl-4-(methylaminosulfanyloxy)aniline has a molecular weight of 719.94 g/mol, XLogP of 5.09, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-5-[[6-[(2E,4E)-5-[(3R,6S)-3-hydroxy-4-methoxy-4-methyl-6-(2-oxoethyl)oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;N-methyl-4-(methylaminosulfanyloxy)aniline is sourced from PubChem (CID 144618440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).