(2R,3R,5S,8R,9S,10R,12R,14R)-5-ethyl-3,4,9,12-tetrahydroxy-1,2,4,8,10,12,14-heptamethyl-azacyclopentadecan-7-one

C23H45NO5 — CID 142879241

IUPAC(2R,3R,5S,8R,9S,10R,12R,14R)-5-ethyl-3,4,9,12-tetrahydroxy-1,2,4,8,10,12,14-heptamethyl-azacyclopentadecan-7-one
SMILESCC[C@H]1CC(=O)[C@H](C)[C@@H](O)[C@H](C)C[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)C1(C)O
InChIInChI=1S/C23H45NO5/c1-9-18-10-19(25)16(4)20(26)15(3)12-22(6,28)11-14(2)13-24(8)17(5)21(27)23(18,7)29/h14-18,20-21,26-29H,9-13H2,1-8H3/t14-,15-,16+,17-,18+,20+,21-,22-,23?/m1/s1
InChIKeyZBIMXVSFTORFRM-CZXAVUAXSA-N
MW415.62 g/mol
LogP2.22
Rot. Bonds1

About (2R,3R,5S,8R,9S,10R,12R,14R)-5-ethyl-3,4,9,12-tetrahydroxy-1,2,4,8,10,12,14-heptamethyl-azacyclopentadecan-7-one

(2R,3R,5S,8R,9S,10R,12R,14R)-5-ethyl-3,4,9,12-tetrahydroxy-1,2,4,8,10,12,14-heptamethyl-azacyclopentadecan-7-one (PubChem CID 142879241) has the molecular formula C23H45NO5 and a molecular weight of 415.62 g/mol. Its IUPAC name is (2R,3R,5S,8R,9S,10R,12R,14R)-5-ethyl-3,4,9,12-tetrahydroxy-1,2,4,8,10,12,14-heptamethyl-azacyclopentadecan-7-one.

Molecular Properties

Compound Name(2R,3R,5S,8R,9S,10R,12R,14R)-5-ethyl-3,4,9,12-tetrahydroxy-1,2,4,8,10,12,14-heptamethyl-azacyclopentadecan-7-one
PubChem CID142879241
Molecular FormulaC23H45NO5
Molecular Weight415.62 g/mol
Exact Mass415.33
IUPAC Name(2R,3R,5S,8R,9S,10R,12R,14R)-5-ethyl-3,4,9,12-tetrahydroxy-1,2,4,8,10,12,14-heptamethyl-azacyclopentadecan-7-one
SMILESCC[C@H]1CC(=O)[C@H](C)[C@@H](O)[C@H](C)C[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)C1(C)O
InChIInChI=1S/C23H45NO5/c1-9-18-10-19(25)16(4)20(26)15(3)12-22(6,28)11-14(2)13-24(8)17(5)21(27)23(18,7)29/h14-18,20-21,26-29H,9-13H2,1-8H3/t14-,15-,16+,17-,18+,20+,21-,22-,23?/m1/s1
InChIKeyZBIMXVSFTORFRM-CZXAVUAXSA-N
XLogP2.22
TPSA101.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.62
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R,3R,5S,8R,9S,10R,12R,14R)-5-ethyl-3,4,9,12-tetrahydroxy-1,2,4,8,10,12,14-heptamethyl-azacyclopentadecan-7-one with MolForge

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Related Compounds

(2R,3S,4R,5R,8R,10R,12R,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 59741774
(3R,4S,5S,8R,9S,10S,11R,12R,14R)-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3,4,12-trihydroxy-9-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-1,2,4,8,10,12,14-heptamethyl-azacyclopentadecan-7-one
CID 157208012
(3R,5S,8R,9S,10S,11R,12R,14R)-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3,4,12-trihydroxy-9-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-1,2,4,8,10,12,14-heptamethyl-azacyclopentadecan-7-one
CID 58647135
(2R,3S,4R,5R,8R,11R,12S,13S,14R)-2-ethyl-3,4-dihydroxy-3,5,6,8,10,10,11,12,13,14-decamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 142879167
(2S,4R,8S,10S)-3,4,10-trihydroxy-2,3,5,6,8,10,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 71207084
2-ethyl-2,3,4,10-tetrahydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 154606143
(2R,3S,4R,5R,8R,10R,11S,12R,14R)-11-tert-butyl-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecane-13,15-dione
CID 58756475
11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 175690854
(2R,3S,4R,5R,8R,10S,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-10-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,6,8,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 71263490
(3S,4S,5S,8R,10S,11R,13S)-11-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 117065597
10-[2-[3-(dimethylamino)propylamino]ethoxy]-2-ethyl-3,4-dihydroxy-3,5,6,8,10,11,12,14-octamethyl-1-oxa-6-azacyclopentadecane-13,15-dione
CID 23547777
(2R,3S,4R,5R,8R,10R,11R,12R,14S)-11-[(2S)-butan-2-yl]-2-ethyl-14-fluoro-3,4-dihydroxy-10-methoxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecane-13,15-dione
CID 71066629

Frequently Asked Questions

What is the IUPAC name of (2R,3R,5S,8R,9S,10R,12R,14R)-5-ethyl-3,4,9,12-tetrahydroxy-1,2,4,8,10,12,14-heptamethyl-azacyclopentadecan-7-one?
The IUPAC name of (2R,3R,5S,8R,9S,10R,12R,14R)-5-ethyl-3,4,9,12-tetrahydroxy-1,2,4,8,10,12,14-heptamethyl-azacyclopentadecan-7-one (CID 142879241) is (2R,3R,5S,8R,9S,10R,12R,14R)-5-ethyl-3,4,9,12-tetrahydroxy-1,2,4,8,10,12,14-heptamethyl-azacyclopentadecan-7-one.
What is the SMILES notation for (2R,3R,5S,8R,9S,10R,12R,14R)-5-ethyl-3,4,9,12-tetrahydroxy-1,2,4,8,10,12,14-heptamethyl-azacyclopentadecan-7-one?
The canonical SMILES for (2R,3R,5S,8R,9S,10R,12R,14R)-5-ethyl-3,4,9,12-tetrahydroxy-1,2,4,8,10,12,14-heptamethyl-azacyclopentadecan-7-one is CC[C@H]1CC(=O)[C@H](C)[C@@H](O)[C@H](C)C[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)C1(C)O.
What is the InChIKey of (2R,3R,5S,8R,9S,10R,12R,14R)-5-ethyl-3,4,9,12-tetrahydroxy-1,2,4,8,10,12,14-heptamethyl-azacyclopentadecan-7-one?
The InChIKey is ZBIMXVSFTORFRM-CZXAVUAXSA-N. The full InChI is InChI=1S/C23H45NO5/c1-9-18-10-19(25)16(4)20(26)15(3)12-22(6,28)11-14(2)13-24(8)17(5)21(27)23(18,7)29/h14-18,20-21,26-29H,9-13H2,1-8H3/t14-,15-,16+,17-,18+,20+,21-,22-,23?/m1/s1.
What are the key properties of (2R,3R,5S,8R,9S,10R,12R,14R)-5-ethyl-3,4,9,12-tetrahydroxy-1,2,4,8,10,12,14-heptamethyl-azacyclopentadecan-7-one?
(2R,3R,5S,8R,9S,10R,12R,14R)-5-ethyl-3,4,9,12-tetrahydroxy-1,2,4,8,10,12,14-heptamethyl-azacyclopentadecan-7-one has a molecular weight of 415.62 g/mol, XLogP of 2.22, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5S,8R,9S,10R,12R,14R)-5-ethyl-3,4,9,12-tetrahydroxy-1,2,4,8,10,12,14-heptamethyl-azacyclopentadecan-7-one is sourced from PubChem (CID 142879241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).