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-[(1S)-1-[(3S)-1,3,4,5-tetrahydroxypentan-2-yl]oxyethyl]sulfanylacetamide

C34H49N3O12S — CID 87683046

IUPACN-[(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-[(1S)-1-[(3S)-1,3,4,5-tetrahydroxypentan-2-yl]oxyethyl]sulfanylacetamide
SMILESC[C@@H]1C/C=C/[C@@H](NC(=O)CS[C@@H](C)OC(CO)[C@@H](O)C(O)CO)C/C=C/C(=N\OCC(=O)N2CCCCC2)Cc2cc(O)cc(O)c2C(=O)O1
InChIInChI=1S/C34H49N3O12S/c1-21-8-6-9-24(35-30(43)20-50-22(2)49-29(18-39)33(45)28(42)17-38)10-7-11-25(36-47-19-31(44)37-12-4-3-5-13-37)14-23-15-26(40)16-27(41)32(23)34(46)48-21/h6-7,9,11,15-16,21-22,24,28-29,33,38-42,45H,3-5,8,10,12-14,17-20H2,1-2H3,(H,35,43)/b9-6+,11-7+,36-25+/t21-,22+,24-,28?,29?,33+/m1/s1
InChIKeyNYBRBOMYNPPGFW-BHBODJMFSA-N
MW723.84 g/mol
LogP1.13
Rot. Bonds13

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-[(1S)-1-[(3S)-1,3,4,5-tetrahydroxypentan-2-yl]oxyethyl]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-[(1S)-1-[(3S)-1,3,4,5-tetrahydroxypentan-2-yl]oxyethyl]sulfanylacetamide (PubChem CID 87683046) has the molecular formula C34H49N3O12S and a molecular weight of 723.84 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-[(1S)-1-[(3S)-1,3,4,5-tetrahydroxypentan-2-yl]oxyethyl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(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-[(1S)-1-[(3S)-1,3,4,5-tetrahydroxypentan-2-yl]oxyethyl]sulfanylacetamide
PubChem CID87683046
Molecular FormulaC34H49N3O12S
Molecular Weight723.84 g/mol
Exact Mass723.30
IUPAC NameN-[(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-[(1S)-1-[(3S)-1,3,4,5-tetrahydroxypentan-2-yl]oxyethyl]sulfanylacetamide
SMILESC[C@@H]1C/C=C/[C@@H](NC(=O)CS[C@@H](C)OC(CO)[C@@H](O)C(O)CO)C/C=C/C(=N\OCC(=O)N2CCCCC2)Cc2cc(O)cc(O)c2C(=O)O1
InChIInChI=1S/C34H49N3O12S/c1-21-8-6-9-24(35-30(43)20-50-22(2)49-29(18-39)33(45)28(42)17-38)10-7-11-25(36-47-19-31(44)37-12-4-3-5-13-37)14-23-15-26(40)16-27(41)32(23)34(46)48-21/h6-7,9,11,15-16,21-22,24,28-29,33,38-42,45H,3-5,8,10,12-14,17-20H2,1-2H3,(H,35,43)/b9-6+,11-7+,36-25+/t21-,22+,24-,28?,29?,33+/m1/s1
InChIKeyNYBRBOMYNPPGFW-BHBODJMFSA-N
XLogP1.13
TPSA227.91 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500723.84
LogP ≤ 51.13
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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-[(1S)-1-[(3S)-1,3,4,5-tetrahydroxypentan-2-yl]oxyethyl]sulfanylacetamide with MolForge

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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-[(1S)-1-[(3S)-1,3,4,5-tetrahydroxypentan-2-yl]oxyethyl]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-[(1S)-1-[(3S)-1,3,4,5-tetrahydroxypentan-2-yl]oxyethyl]sulfanylacetamide (CID 87683046) 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-[(1S)-1-[(3S)-1,3,4,5-tetrahydroxypentan-2-yl]oxyethyl]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-[(1S)-1-[(3S)-1,3,4,5-tetrahydroxypentan-2-yl]oxyethyl]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-[(1S)-1-[(3S)-1,3,4,5-tetrahydroxypentan-2-yl]oxyethyl]sulfanylacetamide is C[C@@H]1C/C=C/[C@@H](NC(=O)CS[C@@H](C)OC(CO)[C@@H](O)C(O)CO)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-[(1S)-1-[(3S)-1,3,4,5-tetrahydroxypentan-2-yl]oxyethyl]sulfanylacetamide?
The InChIKey is NYBRBOMYNPPGFW-BHBODJMFSA-N. The full InChI is InChI=1S/C34H49N3O12S/c1-21-8-6-9-24(35-30(43)20-50-22(2)49-29(18-39)33(45)28(42)17-38)10-7-11-25(36-47-19-31(44)37-12-4-3-5-13-37)14-23-15-26(40)16-27(41)32(23)34(46)48-21/h6-7,9,11,15-16,21-22,24,28-29,33,38-42,45H,3-5,8,10,12-14,17-20H2,1-2H3,(H,35,43)/b9-6+,11-7+,36-25+/t21-,22+,24-,28?,29?,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-[(1S)-1-[(3S)-1,3,4,5-tetrahydroxypentan-2-yl]oxyethyl]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-[(1S)-1-[(3S)-1,3,4,5-tetrahydroxypentan-2-yl]oxyethyl]sulfanylacetamide has a molecular weight of 723.84 g/mol, XLogP of 1.13, 13 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-[(1S)-1-[(3S)-1,3,4,5-tetrahydroxypentan-2-yl]oxyethyl]sulfanylacetamide is sourced from PubChem (CID 87683046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).