trans-(1R,2R)-2-[(2S,4E,6E,8R,9S,11R,13S,15S,16S)-7-(acetamidomethyl)-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid

C30H49NO7 — CID 156581756

IUPACtrans-(1R,2R)-2-[(2S,4E,6E,8R,9S,11R,13S,15S,16S)-7-(acetamidomethyl)-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid
SMILESCC(=O)NC/C1=C\C=C\C[C@@H]([C@@H]2CCC[C@H]2C(=O)O)OC(=O)C[C@H](O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@H](C)[C@H]1O
InChIInChI=1S/C30H49NO7/c1-18-13-19(2)15-21(4)29(35)23(17-31-22(5)32)9-6-7-12-27(24-10-8-11-25(24)30(36)37)38-28(34)16-26(33)20(3)14-18/h6-7,9,18-21,24-27,29,33,35H,8,10-17H2,1-5H3,(H,31,32)(H,36,37)/b7-6+,23-9+/t18-,19+,20-,21-,24+,25+,26-,27-,29+/m0/s1
InChIKeyWQTIQBNENBKLFZ-PLLLQYMDSA-N
MW535.72 g/mol
LogP4.25
Rot. Bonds4

About trans-(1R,2R)-2-[(2S,4E,6E,8R,9S,11R,13S,15S,16S)-7-(acetamidomethyl)-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid

trans-(1R,2R)-2-[(2S,4E,6E,8R,9S,11R,13S,15S,16S)-7-(acetamidomethyl)-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid (PubChem CID 156581756) has the molecular formula C30H49NO7 and a molecular weight of 535.72 g/mol. Its IUPAC name is trans-(1R,2R)-2-[(2S,4E,6E,8R,9S,11R,13S,15S,16S)-7-(acetamidomethyl)-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[(2S,4E,6E,8R,9S,11R,13S,15S,16S)-7-(acetamidomethyl)-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid
PubChem CID156581756
Molecular FormulaC30H49NO7
Molecular Weight535.72 g/mol
Exact Mass535.35
IUPAC Nametrans-(1R,2R)-2-[(2S,4E,6E,8R,9S,11R,13S,15S,16S)-7-(acetamidomethyl)-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid
SMILESCC(=O)NC/C1=C\C=C\C[C@@H]([C@@H]2CCC[C@H]2C(=O)O)OC(=O)C[C@H](O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@H](C)[C@H]1O
InChIInChI=1S/C30H49NO7/c1-18-13-19(2)15-21(4)29(35)23(17-31-22(5)32)9-6-7-12-27(24-10-8-11-25(24)30(36)37)38-28(34)16-26(33)20(3)14-18/h6-7,9,18-21,24-27,29,33,35H,8,10-17H2,1-5H3,(H,31,32)(H,36,37)/b7-6+,23-9+/t18-,19+,20-,21-,24+,25+,26-,27-,29+/m0/s1
InChIKeyWQTIQBNENBKLFZ-PLLLQYMDSA-N
XLogP4.25
TPSA133.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.72
LogP ≤ 54.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze trans-(1R,2R)-2-[(2S,4E,6E,8R,9S,11R,13S,15S,16S)-7-(acetamidomethyl)-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[(2S,4E,6E,8R,9S,11R,13S,15S,16S)-7-(acetamidomethyl)-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[(2S,4E,6E,8R,9S,11R,13S,15S,16S)-7-(acetamidomethyl)-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid (CID 156581756) is trans-(1R,2R)-2-[(2S,4E,6E,8R,9S,11R,13S,15S,16S)-7-(acetamidomethyl)-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[(2S,4E,6E,8R,9S,11R,13S,15S,16S)-7-(acetamidomethyl)-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[(2S,4E,6E,8R,9S,11R,13S,15S,16S)-7-(acetamidomethyl)-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid is CC(=O)NC/C1=C\C=C\C[C@@H]([C@@H]2CCC[C@H]2C(=O)O)OC(=O)C[C@H](O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@H](C)[C@H]1O.
What is the InChIKey of trans-(1R,2R)-2-[(2S,4E,6E,8R,9S,11R,13S,15S,16S)-7-(acetamidomethyl)-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid?
The InChIKey is WQTIQBNENBKLFZ-PLLLQYMDSA-N. The full InChI is InChI=1S/C30H49NO7/c1-18-13-19(2)15-21(4)29(35)23(17-31-22(5)32)9-6-7-12-27(24-10-8-11-25(24)30(36)37)38-28(34)16-26(33)20(3)14-18/h6-7,9,18-21,24-27,29,33,35H,8,10-17H2,1-5H3,(H,31,32)(H,36,37)/b7-6+,23-9+/t18-,19+,20-,21-,24+,25+,26-,27-,29+/m0/s1.
What are the key properties of trans-(1R,2R)-2-[(2S,4E,6E,8R,9S,11R,13S,15S,16S)-7-(acetamidomethyl)-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid?
trans-(1R,2R)-2-[(2S,4E,6E,8R,9S,11R,13S,15S,16S)-7-(acetamidomethyl)-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid has a molecular weight of 535.72 g/mol, XLogP of 4.25, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[(2S,4E,6E,8R,9S,11R,13S,15S,16S)-7-(acetamidomethyl)-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 156581756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).