(2R,4R,8R,11R,12S)-2-ethyl-3,4,10,11-tetrahydroxy-6,8,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one

C20H39NO6 — CID 143226711

IUPAC(2R,4R,8R,11R,12S)-2-ethyl-3,4,10,11-tetrahydroxy-6,8,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one
SMILESCC[C@H]1OC(=O)C(C)C[C@H](C)[C@@H](O)C(C)(O)C[C@@H](C)CN(C)C[C@@H](O)C1O
InChIInChI=1S/C20H39NO6/c1-7-16-17(23)15(22)11-21(6)10-12(2)9-20(5,26)18(24)13(3)8-14(4)19(25)27-16/h12-18,22-24,26H,7-11H2,1-6H3/t12-,13+,14?,15-,16-,17?,18-,20?/m1/s1
InChIKeyGLRFVDUYJKVTCH-VQEOLLRNSA-N
MW389.53 g/mol
LogP0.78
Rot. Bonds1

About (2R,4R,8R,11R,12S)-2-ethyl-3,4,10,11-tetrahydroxy-6,8,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one

(2R,4R,8R,11R,12S)-2-ethyl-3,4,10,11-tetrahydroxy-6,8,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 143226711) has the molecular formula C20H39NO6 and a molecular weight of 389.53 g/mol. Its IUPAC name is (2R,4R,8R,11R,12S)-2-ethyl-3,4,10,11-tetrahydroxy-6,8,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one.

Molecular Properties

Compound Name(2R,4R,8R,11R,12S)-2-ethyl-3,4,10,11-tetrahydroxy-6,8,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one
PubChem CID143226711
Molecular FormulaC20H39NO6
Molecular Weight389.53 g/mol
Exact Mass389.28
IUPAC Name(2R,4R,8R,11R,12S)-2-ethyl-3,4,10,11-tetrahydroxy-6,8,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one
SMILESCC[C@H]1OC(=O)C(C)C[C@H](C)[C@@H](O)C(C)(O)C[C@@H](C)CN(C)C[C@@H](O)C1O
InChIInChI=1S/C20H39NO6/c1-7-16-17(23)15(22)11-21(6)10-12(2)9-20(5,26)18(24)13(3)8-14(4)19(25)27-16/h12-18,22-24,26H,7-11H2,1-6H3/t12-,13+,14?,15-,16-,17?,18-,20?/m1/s1
InChIKeyGLRFVDUYJKVTCH-VQEOLLRNSA-N
XLogP0.78
TPSA110.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.53
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2R,4R,8R,11R,12S)-2-ethyl-3,4,10,11-tetrahydroxy-6,8,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one with MolForge

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Related Compounds

16-ethyl-4,6,7,14-tetrahydroxy-3,5,7,9,11,13,15-heptamethyl-oxacyclohexadecane-2,12-dione
CID 101197490
(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-6-iodo-3,5,8,10,11,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 145467930
(2R,3S,4R,5R,12R,14R)-2-ethyl-3,4-dihydroxy-5,6,12,14-tetramethyl-1-oxa-6-azacyclopentadecan-15-one
CID 139311404
(2R,8R,10R,11R,12S)-11-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-5,8,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 142182626
(3R,4S,5S,7R,9Z,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
CID 6441955
(3R,4S,5R,7S,11S,12R,13R,14R)-14-ethyl-4,10,12-trihydroxy-3,5,7,11,13-pentamethyl-oxacyclotetradecan-2-one
CID 59895535
(3R,4S,5R,6S,7S,9R,11R,12S,13S,14S)-4-[(2R,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-6,7,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 162943502
(3R,5R,6S)-6-(chloromethyl)-3,5-dimethyloxan-2-one
CID 142897211
6-ethyl-3,4,5-trihydroxyoxan-2-one
CID 123675946
(3R,5S,6S)-6-[(2S)-1-hydroxypropan-2-yl]-3,5-dimethyloxan-2-one
CID 10997748
(4S,5R,6R)-6-ethyl-4-hydroxy-3,5-dimethyloxan-2-one
CID 59511089
[(2S,6S)-6-[[(2R,3R,4S,5R,8R,10R,11R,12S,13S,14R)-2,6-diethyl-4,10-dihydroxy-11-[(2S,3R,6R)-3-hydroxy-6-methyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-2,4-dimethyloxan-3-yl]methanolate
CID 167508604

Frequently Asked Questions

What is the IUPAC name of (2R,4R,8R,11R,12S)-2-ethyl-3,4,10,11-tetrahydroxy-6,8,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one?
The IUPAC name of (2R,4R,8R,11R,12S)-2-ethyl-3,4,10,11-tetrahydroxy-6,8,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one (CID 143226711) is (2R,4R,8R,11R,12S)-2-ethyl-3,4,10,11-tetrahydroxy-6,8,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one.
What is the SMILES notation for (2R,4R,8R,11R,12S)-2-ethyl-3,4,10,11-tetrahydroxy-6,8,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one?
The canonical SMILES for (2R,4R,8R,11R,12S)-2-ethyl-3,4,10,11-tetrahydroxy-6,8,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one is CC[C@H]1OC(=O)C(C)C[C@H](C)[C@@H](O)C(C)(O)C[C@@H](C)CN(C)C[C@@H](O)C1O.
What is the InChIKey of (2R,4R,8R,11R,12S)-2-ethyl-3,4,10,11-tetrahydroxy-6,8,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one?
The InChIKey is GLRFVDUYJKVTCH-VQEOLLRNSA-N. The full InChI is InChI=1S/C20H39NO6/c1-7-16-17(23)15(22)11-21(6)10-12(2)9-20(5,26)18(24)13(3)8-14(4)19(25)27-16/h12-18,22-24,26H,7-11H2,1-6H3/t12-,13+,14?,15-,16-,17?,18-,20?/m1/s1.
What are the key properties of (2R,4R,8R,11R,12S)-2-ethyl-3,4,10,11-tetrahydroxy-6,8,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one?
(2R,4R,8R,11R,12S)-2-ethyl-3,4,10,11-tetrahydroxy-6,8,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 389.53 g/mol, XLogP of 0.78, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,8R,11R,12S)-2-ethyl-3,4,10,11-tetrahydroxy-6,8,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 143226711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).