(2S)-1-[2-[(2R,3R,5S)-6-[(1S,3S,5E,10R,12S,13E)-7-ethyl-10-hydroxy-1-methoxy-3,5,12,13-tetramethyl-8-oxo-14-thiophen-3-yltetradeca-5,13-dienyl]-2-hydroxy-5-methoxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid

C40H61NO10S — CID 143923424

IUPAC(2S)-1-[2-[(2R,3R,5S)-6-[(1S,3S,5E,10R,12S,13E)-7-ethyl-10-hydroxy-1-methoxy-3,5,12,13-tetramethyl-8-oxo-14-thiophen-3-yltetradeca-5,13-dienyl]-2-hydroxy-5-methoxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid
SMILESCCC(/C=C(\C)C[C@H](C)C[C@H](OC)C1O[C@@](O)(C(=O)C(=O)N2CCCC[C@H]2C(=O)O)[C@H](C)C[C@@H]1OC)C(=O)C[C@H](O)C[C@H](C)/C(C)=C/c1ccsc1
InChIInChI=1S/C40H61NO10S/c1-9-30(33(43)22-31(42)20-27(5)26(4)19-29-13-15-52-23-29)17-24(2)16-25(3)18-34(49-7)36-35(50-8)21-28(6)40(48,51-36)37(44)38(45)41-14-11-10-12-32(41)39(46)47/h13,15,17,19,23,25,27-28,30-32,34-36,42,48H,9-12,14,16,18,20-22H2,1-8H3,(H,46,47)/b24-17+,26-19+/t25-,27-,28+,30?,31+,32-,34-,35-,36?,40+/m0/s1
InChIKeyKJVJHPYJPLDZPW-HDZMEXMXSA-N
MW747.99 g/mol
LogP6.06
Rot. Bonds19

About (2S)-1-[2-[(2R,3R,5S)-6-[(1S,3S,5E,10R,12S,13E)-7-ethyl-10-hydroxy-1-methoxy-3,5,12,13-tetramethyl-8-oxo-14-thiophen-3-yltetradeca-5,13-dienyl]-2-hydroxy-5-methoxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid

(2S)-1-[2-[(2R,3R,5S)-6-[(1S,3S,5E,10R,12S,13E)-7-ethyl-10-hydroxy-1-methoxy-3,5,12,13-tetramethyl-8-oxo-14-thiophen-3-yltetradeca-5,13-dienyl]-2-hydroxy-5-methoxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid (PubChem CID 143923424) has the molecular formula C40H61NO10S and a molecular weight of 747.99 g/mol. Its IUPAC name is (2S)-1-[2-[(2R,3R,5S)-6-[(1S,3S,5E,10R,12S,13E)-7-ethyl-10-hydroxy-1-methoxy-3,5,12,13-tetramethyl-8-oxo-14-thiophen-3-yltetradeca-5,13-dienyl]-2-hydroxy-5-methoxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-[(2R,3R,5S)-6-[(1S,3S,5E,10R,12S,13E)-7-ethyl-10-hydroxy-1-methoxy-3,5,12,13-tetramethyl-8-oxo-14-thiophen-3-yltetradeca-5,13-dienyl]-2-hydroxy-5-methoxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid
PubChem CID143923424
Molecular FormulaC40H61NO10S
Molecular Weight747.99 g/mol
Exact Mass747.40
IUPAC Name(2S)-1-[2-[(2R,3R,5S)-6-[(1S,3S,5E,10R,12S,13E)-7-ethyl-10-hydroxy-1-methoxy-3,5,12,13-tetramethyl-8-oxo-14-thiophen-3-yltetradeca-5,13-dienyl]-2-hydroxy-5-methoxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid
SMILESCCC(/C=C(\C)C[C@H](C)C[C@H](OC)C1O[C@@](O)(C(=O)C(=O)N2CCCC[C@H]2C(=O)O)[C@H](C)C[C@@H]1OC)C(=O)C[C@H](O)C[C@H](C)/C(C)=C/c1ccsc1
InChIInChI=1S/C40H61NO10S/c1-9-30(33(43)22-31(42)20-27(5)26(4)19-29-13-15-52-23-29)17-24(2)16-25(3)18-34(49-7)36-35(50-8)21-28(6)40(48,51-36)37(44)38(45)41-14-11-10-12-32(41)39(46)47/h13,15,17,19,23,25,27-28,30-32,34-36,42,48H,9-12,14,16,18,20-22H2,1-8H3,(H,46,47)/b24-17+,26-19+/t25-,27-,28+,30?,31+,32-,34-,35-,36?,40+/m0/s1
InChIKeyKJVJHPYJPLDZPW-HDZMEXMXSA-N
XLogP6.06
TPSA159.90 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.99
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-1-[2-[(2R,3R,5S)-6-[(1S,3S,5E,10R,12S,13E)-7-ethyl-10-hydroxy-1-methoxy-3,5,12,13-tetramethyl-8-oxo-14-thiophen-3-yltetradeca-5,13-dienyl]-2-hydroxy-5-methoxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(2R,3R,5S)-6-[(1S,3S,5E,10R,12S,13E)-7-ethyl-10-hydroxy-1-methoxy-3,5,12,13-tetramethyl-8-oxo-14-thiophen-3-yltetradeca-5,13-dienyl]-2-hydroxy-5-methoxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-[(2R,3R,5S)-6-[(1S,3S,5E,10R,12S,13E)-7-ethyl-10-hydroxy-1-methoxy-3,5,12,13-tetramethyl-8-oxo-14-thiophen-3-yltetradeca-5,13-dienyl]-2-hydroxy-5-methoxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid (CID 143923424) is (2S)-1-[2-[(2R,3R,5S)-6-[(1S,3S,5E,10R,12S,13E)-7-ethyl-10-hydroxy-1-methoxy-3,5,12,13-tetramethyl-8-oxo-14-thiophen-3-yltetradeca-5,13-dienyl]-2-hydroxy-5-methoxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-[(2R,3R,5S)-6-[(1S,3S,5E,10R,12S,13E)-7-ethyl-10-hydroxy-1-methoxy-3,5,12,13-tetramethyl-8-oxo-14-thiophen-3-yltetradeca-5,13-dienyl]-2-hydroxy-5-methoxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-[(2R,3R,5S)-6-[(1S,3S,5E,10R,12S,13E)-7-ethyl-10-hydroxy-1-methoxy-3,5,12,13-tetramethyl-8-oxo-14-thiophen-3-yltetradeca-5,13-dienyl]-2-hydroxy-5-methoxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid is CCC(/C=C(\C)C[C@H](C)C[C@H](OC)C1O[C@@](O)(C(=O)C(=O)N2CCCC[C@H]2C(=O)O)[C@H](C)C[C@@H]1OC)C(=O)C[C@H](O)C[C@H](C)/C(C)=C/c1ccsc1.
What is the InChIKey of (2S)-1-[2-[(2R,3R,5S)-6-[(1S,3S,5E,10R,12S,13E)-7-ethyl-10-hydroxy-1-methoxy-3,5,12,13-tetramethyl-8-oxo-14-thiophen-3-yltetradeca-5,13-dienyl]-2-hydroxy-5-methoxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid?
The InChIKey is KJVJHPYJPLDZPW-HDZMEXMXSA-N. The full InChI is InChI=1S/C40H61NO10S/c1-9-30(33(43)22-31(42)20-27(5)26(4)19-29-13-15-52-23-29)17-24(2)16-25(3)18-34(49-7)36-35(50-8)21-28(6)40(48,51-36)37(44)38(45)41-14-11-10-12-32(41)39(46)47/h13,15,17,19,23,25,27-28,30-32,34-36,42,48H,9-12,14,16,18,20-22H2,1-8H3,(H,46,47)/b24-17+,26-19+/t25-,27-,28+,30?,31+,32-,34-,35-,36?,40+/m0/s1.
What are the key properties of (2S)-1-[2-[(2R,3R,5S)-6-[(1S,3S,5E,10R,12S,13E)-7-ethyl-10-hydroxy-1-methoxy-3,5,12,13-tetramethyl-8-oxo-14-thiophen-3-yltetradeca-5,13-dienyl]-2-hydroxy-5-methoxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid?
(2S)-1-[2-[(2R,3R,5S)-6-[(1S,3S,5E,10R,12S,13E)-7-ethyl-10-hydroxy-1-methoxy-3,5,12,13-tetramethyl-8-oxo-14-thiophen-3-yltetradeca-5,13-dienyl]-2-hydroxy-5-methoxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid has a molecular weight of 747.99 g/mol, XLogP of 6.06, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[(2R,3R,5S)-6-[(1S,3S,5E,10R,12S,13E)-7-ethyl-10-hydroxy-1-methoxy-3,5,12,13-tetramethyl-8-oxo-14-thiophen-3-yltetradeca-5,13-dienyl]-2-hydroxy-5-methoxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 143923424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).