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

C30H50N2O6 — CID 163188581

IUPAC(1S)-2-[(2R,4E,6Z,8S,9S,11S,13R,15R,16R)-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](C2CCC[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+/m1/s1
InChIKeyXGXRZVPDFJBNSU-UFJZIVCVSA-N
MW534.74 g/mol
LogP3.65
Rot. Bonds4

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

(1S)-2-[(2R,4E,6Z,8S,9S,11S,13R,15R,16R)-7-(acetamidomethyl)-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxamide (PubChem CID 163188581) has the molecular formula C30H50N2O6 and a molecular weight of 534.74 g/mol. Its IUPAC name is (1S)-2-[(2R,4E,6Z,8S,9S,11S,13R,15R,16R)-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 Name(1S)-2-[(2R,4E,6Z,8S,9S,11S,13R,15R,16R)-7-(acetamidomethyl)-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxamide
PubChem CID163188581
Molecular FormulaC30H50N2O6
Molecular Weight534.74 g/mol
Exact Mass534.37
IUPAC Name(1S)-2-[(2R,4E,6Z,8S,9S,11S,13R,15R,16R)-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](C2CCC[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+/m1/s1
InChIKeyXGXRZVPDFJBNSU-UFJZIVCVSA-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 (1S)-2-[(2R,4E,6Z,8S,9S,11S,13R,15R,16R)-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 (1S)-2-[(2R,4E,6Z,8S,9S,11S,13R,15R,16R)-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 (1S)-2-[(2R,4E,6Z,8S,9S,11S,13R,15R,16R)-7-(acetamidomethyl)-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxamide (CID 163188581) is (1S)-2-[(2R,4E,6Z,8S,9S,11S,13R,15R,16R)-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 (1S)-2-[(2R,4E,6Z,8S,9S,11S,13R,15R,16R)-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 (1S)-2-[(2R,4E,6Z,8S,9S,11S,13R,15R,16R)-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](C2CCC[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 (1S)-2-[(2R,4E,6Z,8S,9S,11S,13R,15R,16R)-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-UFJZIVCVSA-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+/m1/s1.
What are the key properties of (1S)-2-[(2R,4E,6Z,8S,9S,11S,13R,15R,16R)-7-(acetamidomethyl)-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxamide?
(1S)-2-[(2R,4E,6Z,8S,9S,11S,13R,15R,16R)-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 (1S)-2-[(2R,4E,6Z,8S,9S,11S,13R,15R,16R)-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 163188581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).