2-amino-3-[(S)-[(7E)-12-[(E)-8-(2,6-dioxopiperidin-4-yl)-7-hydroxy-4-methyl-5-oxooct-2-en-2-yl]-10-hydroxy-9-methoxy-11-methyl-2-oxo-1-oxacyclododec-7-en-4-yl]sulfinyl]propanoic acid

C30H46N2O11S — CID 11093479

IUPAC2-amino-3-[(S)-[(7E)-12-[(E)-8-(2,6-dioxopiperidin-4-yl)-7-hydroxy-4-methyl-5-oxooct-2-en-2-yl]-10-hydroxy-9-methoxy-11-methyl-2-oxo-1-oxacyclododec-7-en-4-yl]sulfinyl]propanoic acid
SMILESCOC1/C=C/CCC([S@@](=O)CC(N)C(=O)O)CC(=O)OC(/C(C)=C/C(C)C(=O)CC(O)CC2CC(=O)NC(=O)C2)C(C)C1O
InChIInChI=1S/C30H46N2O11S/c1-16(23(34)13-20(33)10-19-11-25(35)32-26(36)12-19)9-17(2)29-18(3)28(38)24(42-4)8-6-5-7-21(14-27(37)43-29)44(41)15-22(31)30(39)40/h6,8-9,16,18-22,24,28-29,33,38H,5,7,10-15,31H2,1-4H3,(H,39,40)(H,32,35,36)/b8-6+,17-9+/t16?,18?,20?,21?,22?,24?,28?,29?,44-/m0/s1
InChIKeyCSOPDKSWJZUOGH-JMGYAOKRSA-N
MW642.77 g/mol
LogP0.52
Rot. Bonds12

About 2-amino-3-[(S)-[(7E)-12-[(E)-8-(2,6-dioxopiperidin-4-yl)-7-hydroxy-4-methyl-5-oxooct-2-en-2-yl]-10-hydroxy-9-methoxy-11-methyl-2-oxo-1-oxacyclododec-7-en-4-yl]sulfinyl]propanoic acid

2-amino-3-[(S)-[(7E)-12-[(E)-8-(2,6-dioxopiperidin-4-yl)-7-hydroxy-4-methyl-5-oxooct-2-en-2-yl]-10-hydroxy-9-methoxy-11-methyl-2-oxo-1-oxacyclododec-7-en-4-yl]sulfinyl]propanoic acid (PubChem CID 11093479) has the molecular formula C30H46N2O11S and a molecular weight of 642.77 g/mol. Its IUPAC name is 2-amino-3-[(S)-[(7E)-12-[(E)-8-(2,6-dioxopiperidin-4-yl)-7-hydroxy-4-methyl-5-oxooct-2-en-2-yl]-10-hydroxy-9-methoxy-11-methyl-2-oxo-1-oxacyclododec-7-en-4-yl]sulfinyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[(S)-[(7E)-12-[(E)-8-(2,6-dioxopiperidin-4-yl)-7-hydroxy-4-methyl-5-oxooct-2-en-2-yl]-10-hydroxy-9-methoxy-11-methyl-2-oxo-1-oxacyclododec-7-en-4-yl]sulfinyl]propanoic acid
PubChem CID11093479
Molecular FormulaC30H46N2O11S
Molecular Weight642.77 g/mol
Exact Mass642.28
IUPAC Name2-amino-3-[(S)-[(7E)-12-[(E)-8-(2,6-dioxopiperidin-4-yl)-7-hydroxy-4-methyl-5-oxooct-2-en-2-yl]-10-hydroxy-9-methoxy-11-methyl-2-oxo-1-oxacyclododec-7-en-4-yl]sulfinyl]propanoic acid
SMILESCOC1/C=C/CCC([S@@](=O)CC(N)C(=O)O)CC(=O)OC(/C(C)=C/C(C)C(=O)CC(O)CC2CC(=O)NC(=O)C2)C(C)C1O
InChIInChI=1S/C30H46N2O11S/c1-16(23(34)13-20(33)10-19-11-25(35)32-26(36)12-19)9-17(2)29-18(3)28(38)24(42-4)8-6-5-7-21(14-27(37)43-29)44(41)15-22(31)30(39)40/h6,8-9,16,18-22,24,28-29,33,38H,5,7,10-15,31H2,1-4H3,(H,39,40)(H,32,35,36)/b8-6+,17-9+/t16?,18?,20?,21?,22?,24?,28?,29?,44-/m0/s1
InChIKeyCSOPDKSWJZUOGH-JMGYAOKRSA-N
XLogP0.52
TPSA219.62 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.77
LogP ≤ 50.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(S)-[(7E)-12-[(E)-8-(2,6-dioxopiperidin-4-yl)-7-hydroxy-4-methyl-5-oxooct-2-en-2-yl]-10-hydroxy-9-methoxy-11-methyl-2-oxo-1-oxacyclododec-7-en-4-yl]sulfinyl]propanoic acid?
The IUPAC name of 2-amino-3-[(S)-[(7E)-12-[(E)-8-(2,6-dioxopiperidin-4-yl)-7-hydroxy-4-methyl-5-oxooct-2-en-2-yl]-10-hydroxy-9-methoxy-11-methyl-2-oxo-1-oxacyclododec-7-en-4-yl]sulfinyl]propanoic acid (CID 11093479) is 2-amino-3-[(S)-[(7E)-12-[(E)-8-(2,6-dioxopiperidin-4-yl)-7-hydroxy-4-methyl-5-oxooct-2-en-2-yl]-10-hydroxy-9-methoxy-11-methyl-2-oxo-1-oxacyclododec-7-en-4-yl]sulfinyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[(S)-[(7E)-12-[(E)-8-(2,6-dioxopiperidin-4-yl)-7-hydroxy-4-methyl-5-oxooct-2-en-2-yl]-10-hydroxy-9-methoxy-11-methyl-2-oxo-1-oxacyclododec-7-en-4-yl]sulfinyl]propanoic acid?
The canonical SMILES for 2-amino-3-[(S)-[(7E)-12-[(E)-8-(2,6-dioxopiperidin-4-yl)-7-hydroxy-4-methyl-5-oxooct-2-en-2-yl]-10-hydroxy-9-methoxy-11-methyl-2-oxo-1-oxacyclododec-7-en-4-yl]sulfinyl]propanoic acid is COC1/C=C/CCC([S@@](=O)CC(N)C(=O)O)CC(=O)OC(/C(C)=C/C(C)C(=O)CC(O)CC2CC(=O)NC(=O)C2)C(C)C1O.
What is the InChIKey of 2-amino-3-[(S)-[(7E)-12-[(E)-8-(2,6-dioxopiperidin-4-yl)-7-hydroxy-4-methyl-5-oxooct-2-en-2-yl]-10-hydroxy-9-methoxy-11-methyl-2-oxo-1-oxacyclododec-7-en-4-yl]sulfinyl]propanoic acid?
The InChIKey is CSOPDKSWJZUOGH-JMGYAOKRSA-N. The full InChI is InChI=1S/C30H46N2O11S/c1-16(23(34)13-20(33)10-19-11-25(35)32-26(36)12-19)9-17(2)29-18(3)28(38)24(42-4)8-6-5-7-21(14-27(37)43-29)44(41)15-22(31)30(39)40/h6,8-9,16,18-22,24,28-29,33,38H,5,7,10-15,31H2,1-4H3,(H,39,40)(H,32,35,36)/b8-6+,17-9+/t16?,18?,20?,21?,22?,24?,28?,29?,44-/m0/s1.
What are the key properties of 2-amino-3-[(S)-[(7E)-12-[(E)-8-(2,6-dioxopiperidin-4-yl)-7-hydroxy-4-methyl-5-oxooct-2-en-2-yl]-10-hydroxy-9-methoxy-11-methyl-2-oxo-1-oxacyclododec-7-en-4-yl]sulfinyl]propanoic acid?
2-amino-3-[(S)-[(7E)-12-[(E)-8-(2,6-dioxopiperidin-4-yl)-7-hydroxy-4-methyl-5-oxooct-2-en-2-yl]-10-hydroxy-9-methoxy-11-methyl-2-oxo-1-oxacyclododec-7-en-4-yl]sulfinyl]propanoic acid has a molecular weight of 642.77 g/mol, XLogP of 0.52, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(S)-[(7E)-12-[(E)-8-(2,6-dioxopiperidin-4-yl)-7-hydroxy-4-methyl-5-oxooct-2-en-2-yl]-10-hydroxy-9-methoxy-11-methyl-2-oxo-1-oxacyclododec-7-en-4-yl]sulfinyl]propanoic acid is sourced from PubChem (CID 11093479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).