trans-(1R,2R)-2-[(2S,4E,6Z,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-carboxamide

C30H50N2O6 — CID 127027292

IUPACtrans-(1R,2R)-2-[(2S,4E,6Z,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-carboxamide
SMILESCC(=O)NC/C1=C/C=C/C[C@@H]([C@@H]2CCC[C@H]2C(N)=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/C30H50N2O6/c1-18-13-19(2)15-21(4)29(36)23(17-32-22(5)33)9-6-7-12-27(24-10-8-11-25(24)30(31)37)38-28(35)16-26(34)20(3)14-18/h6-7,9,18-21,24-27,29,34,36H,8,10-17H2,1-5H3,(H2,31,37)(H,32,33)/b7-6+,23-9-/t18-,19+,20-,21-,24+,25+,26-,27-,29+/m0/s1
InChIKeyXGXRZVPDFJBNSU-QCMBOAHLSA-N
MW534.74 g/mol
LogP3.65
Rot. Bonds4

About trans-(1R,2R)-2-[(2S,4E,6Z,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-carboxamide

trans-(1R,2R)-2-[(2S,4E,6Z,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-carboxamide (PubChem CID 127027292) has the molecular formula C30H50N2O6 and a molecular weight of 534.74 g/mol. Its IUPAC name is trans-(1R,2R)-2-[(2S,4E,6Z,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-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[(2S,4E,6Z,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-carboxamide
PubChem CID127027292
Molecular FormulaC30H50N2O6
Molecular Weight534.74 g/mol
Exact Mass534.37
IUPAC Nametrans-(1R,2R)-2-[(2S,4E,6Z,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-carboxamide
SMILESCC(=O)NC/C1=C/C=C/C[C@@H]([C@@H]2CCC[C@H]2C(N)=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/C30H50N2O6/c1-18-13-19(2)15-21(4)29(36)23(17-32-22(5)33)9-6-7-12-27(24-10-8-11-25(24)30(31)37)38-28(35)16-26(34)20(3)14-18/h6-7,9,18-21,24-27,29,34,36H,8,10-17H2,1-5H3,(H2,31,37)(H,32,33)/b7-6+,23-9-/t18-,19+,20-,21-,24+,25+,26-,27-,29+/m0/s1
InChIKeyXGXRZVPDFJBNSU-QCMBOAHLSA-N
XLogP3.65
TPSA138.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.74
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze trans-(1R,2R)-2-[(2S,4E,6Z,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-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[(2S,4E,6Z,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-carboxamide?
The IUPAC name of trans-(1R,2R)-2-[(2S,4E,6Z,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-carboxamide (CID 127027292) is trans-(1R,2R)-2-[(2S,4E,6Z,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-carboxamide.
What is the SMILES notation for trans-(1R,2R)-2-[(2S,4E,6Z,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-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-[(2S,4E,6Z,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-carboxamide is CC(=O)NC/C1=C/C=C/C[C@@H]([C@@H]2CCC[C@H]2C(N)=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,6Z,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-carboxamide?
The InChIKey is XGXRZVPDFJBNSU-QCMBOAHLSA-N. The full InChI is InChI=1S/C30H50N2O6/c1-18-13-19(2)15-21(4)29(36)23(17-32-22(5)33)9-6-7-12-27(24-10-8-11-25(24)30(31)37)38-28(35)16-26(34)20(3)14-18/h6-7,9,18-21,24-27,29,34,36H,8,10-17H2,1-5H3,(H2,31,37)(H,32,33)/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,6Z,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-carboxamide?
trans-(1R,2R)-2-[(2S,4E,6Z,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-carboxamide has a molecular weight of 534.74 g/mol, XLogP of 3.65, 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,6Z,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-carboxamide is sourced from PubChem (CID 127027292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).