(2S)-2-amino-3-[[(7E,9S,10S,11S,12R)-12-[(E,4S,7R)-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]sulfanyl]propanoic acid

C30H46N2O10S — CID 11628759

IUPAC(2S)-2-amino-3-[[(7E,9S,10S,11S,12R)-12-[(E,4S,7R)-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]sulfanyl]propanoic acid
SMILESCO[C@H]1/C=C/CCC(SC[C@@H](N)C(=O)O)CC(=O)O[C@@H](/C(C)=C/[C@H](C)C(=O)C[C@H](O)CC2CC(=O)NC(=O)C2)[C@@H](C)[C@@H]1O
InChIInChI=1S/C30H46N2O10S/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(41-4)8-6-5-7-21(14-27(37)42-29)43-15-22(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-/m0/s1
InChIKeyJOTZTCRQORWZKM-CIHHWXGWSA-N
MW626.77 g/mol
LogP1.51
Rot. Bonds12

About (2S)-2-amino-3-[[(7E,9S,10S,11S,12R)-12-[(E,4S,7R)-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]sulfanyl]propanoic acid

(2S)-2-amino-3-[[(7E,9S,10S,11S,12R)-12-[(E,4S,7R)-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]sulfanyl]propanoic acid (PubChem CID 11628759) has the molecular formula C30H46N2O10S and a molecular weight of 626.77 g/mol. Its IUPAC name is (2S)-2-amino-3-[[(7E,9S,10S,11S,12R)-12-[(E,4S,7R)-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]sulfanyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[[(7E,9S,10S,11S,12R)-12-[(E,4S,7R)-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]sulfanyl]propanoic acid
PubChem CID11628759
Molecular FormulaC30H46N2O10S
Molecular Weight626.77 g/mol
Exact Mass626.29
IUPAC Name(2S)-2-amino-3-[[(7E,9S,10S,11S,12R)-12-[(E,4S,7R)-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]sulfanyl]propanoic acid
SMILESCO[C@H]1/C=C/CCC(SC[C@@H](N)C(=O)O)CC(=O)O[C@@H](/C(C)=C/[C@H](C)C(=O)C[C@H](O)CC2CC(=O)NC(=O)C2)[C@@H](C)[C@@H]1O
InChIInChI=1S/C30H46N2O10S/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(41-4)8-6-5-7-21(14-27(37)42-29)43-15-22(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-/m0/s1
InChIKeyJOTZTCRQORWZKM-CIHHWXGWSA-N
XLogP1.51
TPSA202.55 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.77
LogP ≤ 51.51
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'}

Analyze (2S)-2-amino-3-[[(7E,9S,10S,11S,12R)-12-[(E,4S,7R)-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]sulfanyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[[(7E,9S,10S,11S,12R)-12-[(E,4S,7R)-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]sulfanyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[[(7E,9S,10S,11S,12R)-12-[(E,4S,7R)-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]sulfanyl]propanoic acid (CID 11628759) is (2S)-2-amino-3-[[(7E,9S,10S,11S,12R)-12-[(E,4S,7R)-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]sulfanyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[[(7E,9S,10S,11S,12R)-12-[(E,4S,7R)-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]sulfanyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[[(7E,9S,10S,11S,12R)-12-[(E,4S,7R)-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]sulfanyl]propanoic acid is CO[C@H]1/C=C/CCC(SC[C@@H](N)C(=O)O)CC(=O)O[C@@H](/C(C)=C/[C@H](C)C(=O)C[C@H](O)CC2CC(=O)NC(=O)C2)[C@@H](C)[C@@H]1O.
What is the InChIKey of (2S)-2-amino-3-[[(7E,9S,10S,11S,12R)-12-[(E,4S,7R)-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]sulfanyl]propanoic acid?
The InChIKey is JOTZTCRQORWZKM-CIHHWXGWSA-N. The full InChI is InChI=1S/C30H46N2O10S/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(41-4)8-6-5-7-21(14-27(37)42-29)43-15-22(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-/m0/s1.
What are the key properties of (2S)-2-amino-3-[[(7E,9S,10S,11S,12R)-12-[(E,4S,7R)-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]sulfanyl]propanoic acid?
(2S)-2-amino-3-[[(7E,9S,10S,11S,12R)-12-[(E,4S,7R)-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]sulfanyl]propanoic acid has a molecular weight of 626.77 g/mol, XLogP of 1.51, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[[(7E,9S,10S,11S,12R)-12-[(E,4S,7R)-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]sulfanyl]propanoic acid is sourced from PubChem (CID 11628759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).