(2R,3S,4R,5R,12R,14R)-2-ethyl-3,4-dihydroxy-5,6,12,14-tetramethyl-1-oxa-6-azacyclopentadecan-15-one

C19H37NO4 — CID 139311404

IUPAC(2R,3S,4R,5R,12R,14R)-2-ethyl-3,4-dihydroxy-5,6,12,14-tetramethyl-1-oxa-6-azacyclopentadecan-15-one
SMILESCC[C@H]1OC(=O)[C@H](C)C[C@H](C)CCCCCN(C)[C@H](C)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H37NO4/c1-6-16-18(22)17(21)15(4)20(5)11-9-7-8-10-13(2)12-14(3)19(23)24-16/h13-18,21-22H,6-12H2,1-5H3/t13-,14-,15-,16-,17-,18-/m1/s1
InChIKeyDSDXTFXFHJMGGV-TYENPDHQSA-N
MW343.51 g/mol
LogP2.59
Rot. Bonds1

About (2R,3S,4R,5R,12R,14R)-2-ethyl-3,4-dihydroxy-5,6,12,14-tetramethyl-1-oxa-6-azacyclopentadecan-15-one

(2R,3S,4R,5R,12R,14R)-2-ethyl-3,4-dihydroxy-5,6,12,14-tetramethyl-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 139311404) has the molecular formula C19H37NO4 and a molecular weight of 343.51 g/mol. Its IUPAC name is (2R,3S,4R,5R,12R,14R)-2-ethyl-3,4-dihydroxy-5,6,12,14-tetramethyl-1-oxa-6-azacyclopentadecan-15-one.

Molecular Properties

Compound Name(2R,3S,4R,5R,12R,14R)-2-ethyl-3,4-dihydroxy-5,6,12,14-tetramethyl-1-oxa-6-azacyclopentadecan-15-one
PubChem CID139311404
Molecular FormulaC19H37NO4
Molecular Weight343.51 g/mol
Exact Mass343.27
IUPAC Name(2R,3S,4R,5R,12R,14R)-2-ethyl-3,4-dihydroxy-5,6,12,14-tetramethyl-1-oxa-6-azacyclopentadecan-15-one
SMILESCC[C@H]1OC(=O)[C@H](C)C[C@H](C)CCCCCN(C)[C@H](C)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H37NO4/c1-6-16-18(22)17(21)15(4)20(5)11-9-7-8-10-13(2)12-14(3)19(23)24-16/h13-18,21-22H,6-12H2,1-5H3/t13-,14-,15-,16-,17-,18-/m1/s1
InChIKeyDSDXTFXFHJMGGV-TYENPDHQSA-N
XLogP2.59
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,12R,14R)-2-ethyl-3,4-dihydroxy-5,6,12,14-tetramethyl-1-oxa-6-azacyclopentadecan-15-one?
The IUPAC name of (2R,3S,4R,5R,12R,14R)-2-ethyl-3,4-dihydroxy-5,6,12,14-tetramethyl-1-oxa-6-azacyclopentadecan-15-one (CID 139311404) is (2R,3S,4R,5R,12R,14R)-2-ethyl-3,4-dihydroxy-5,6,12,14-tetramethyl-1-oxa-6-azacyclopentadecan-15-one.
What is the SMILES notation for (2R,3S,4R,5R,12R,14R)-2-ethyl-3,4-dihydroxy-5,6,12,14-tetramethyl-1-oxa-6-azacyclopentadecan-15-one?
The canonical SMILES for (2R,3S,4R,5R,12R,14R)-2-ethyl-3,4-dihydroxy-5,6,12,14-tetramethyl-1-oxa-6-azacyclopentadecan-15-one is CC[C@H]1OC(=O)[C@H](C)C[C@H](C)CCCCCN(C)[C@H](C)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R,12R,14R)-2-ethyl-3,4-dihydroxy-5,6,12,14-tetramethyl-1-oxa-6-azacyclopentadecan-15-one?
The InChIKey is DSDXTFXFHJMGGV-TYENPDHQSA-N. The full InChI is InChI=1S/C19H37NO4/c1-6-16-18(22)17(21)15(4)20(5)11-9-7-8-10-13(2)12-14(3)19(23)24-16/h13-18,21-22H,6-12H2,1-5H3/t13-,14-,15-,16-,17-,18-/m1/s1.
What are the key properties of (2R,3S,4R,5R,12R,14R)-2-ethyl-3,4-dihydroxy-5,6,12,14-tetramethyl-1-oxa-6-azacyclopentadecan-15-one?
(2R,3S,4R,5R,12R,14R)-2-ethyl-3,4-dihydroxy-5,6,12,14-tetramethyl-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 343.51 g/mol, XLogP of 2.59, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,12R,14R)-2-ethyl-3,4-dihydroxy-5,6,12,14-tetramethyl-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 139311404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).