N-[(4R,6E,8S,10E,12Z)-16,18-dihydroxy-4-methyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetamide

C33H45N3O12S — CID 56970046

About N-[(4R,6E,8S,10E,12Z)-16,18-dihydroxy-4-methyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetamide

N-[(4R,6E,8S,10E,12Z)-16,18-dihydroxy-4-methyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetamide (PubChem CID 56970046) has the molecular formula C33H45N3O12S and a molecular weight of 707.80 g/mol. Its IUPAC name is N-[(4R,6E,8S,10E,12Z)-16,18-dihydroxy-4-methyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-[(4R,6E,8S,10E,12Z)-16,18-dihydroxy-4-methyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetamide
• PubChem CID: 56970046
• Molecular Formula: C33H45N3O12S
• Molecular Weight: 707.80 g/mol
• Exact Mass: 707.27
• IUPAC Name: N-[(4R,6E,8S,10E,12Z)-16,18-dihydroxy-4-methyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetamide
• SMILES: C[C@@H]1C/C=C/[C@@H](NC(=O)CS[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C/C=C/C(=N\OCC(=O)N2CCCCC2)Cc2cc(O)cc(O)c2C(=O)O1
• InChI: InChI=1S/C33H45N3O12S/c1-19-7-5-8-21(34-26(40)18-49-33-31(44)30(43)29(42)25(16-37)48-33)9-6-10-22(35-46-17-27(41)36-11-3-2-4-12-36)13-20-14-23(38)15-24(39)28(20)32(45)47-19/h5-6,8,10,14-15,19,21,25,29-31,33,37-39,42-44H,2-4,7,9,11-13,16-18H2,1H3,(H,34,40)/b8-5+,10-6+,35-22+/t19-,21-,25+,29+,30-,31+,33-/m1/s1
• InChIKey: RPBBFBVZVLLEPW-MJXZOGSSSA-N
• XLogP: 0.49
• TPSA: 227.91 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	707.80
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4R,6E,8S,10E,12Z)-16,18-dihydroxy-4-methyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetamide?

The IUPAC name of N-[(4R,6E,8S,10E,12Z)-16,18-dihydroxy-4-methyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetamide (CID 56970046) is N-[(4R,6E,8S,10E,12Z)-16,18-dihydroxy-4-methyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetamide.

What is the SMILES notation for N-[(4R,6E,8S,10E,12Z)-16,18-dihydroxy-4-methyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetamide?

The canonical SMILES for N-[(4R,6E,8S,10E,12Z)-16,18-dihydroxy-4-methyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetamide is C[C@@H]1C/C=C/[C@@H](NC(=O)CS[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C/C=C/C(=N\OCC(=O)N2CCCCC2)Cc2cc(O)cc(O)c2C(=O)O1.

What is the InChIKey of N-[(4R,6E,8S,10E,12Z)-16,18-dihydroxy-4-methyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetamide?

The InChIKey is RPBBFBVZVLLEPW-MJXZOGSSSA-N. The full InChI is InChI=1S/C33H45N3O12S/c1-19-7-5-8-21(34-26(40)18-49-33-31(44)30(43)29(42)25(16-37)48-33)9-6-10-22(35-46-17-27(41)36-11-3-2-4-12-36)13-20-14-23(38)15-24(39)28(20)32(45)47-19/h5-6,8,10,14-15,19,21,25,29-31,33,37-39,42-44H,2-4,7,9,11-13,16-18H2,1H3,(H,34,40)/b8-5+,10-6+,35-22+/t19-,21-,25+,29+,30-,31+,33-/m1/s1.

What are the key properties of N-[(4R,6E,8S,10E,12Z)-16,18-dihydroxy-4-methyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetamide?

N-[(4R,6E,8S,10E,12Z)-16,18-dihydroxy-4-methyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetamide has a molecular weight of 707.80 g/mol, XLogP of 0.49, 8 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R,6E,8S,10E,12Z)-16,18-dihydroxy-4-methyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetamide is sourced from PubChem (CID 56970046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).