(2R,3S,4R,5R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one

C20H39NO7 — CID 71267236

IUPAC(2R,3S,4R,5R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@](C)(O)CCCN[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C20H39NO7/c1-7-14-20(6,27)17(24)13(4)21-10-8-9-19(5,26)16(23)11(2)15(22)12(3)18(25)28-14/h11-17,21-24,26-27H,7-10H2,1-6H3/t11-,12+,13+,14+,15-,16+,17+,19+,20+/m0/s1
InChIKeyJTXXRKIXMZXXIK-PKLMKDLJSA-N
MW405.53 g/mol
LogP-0.06
Rot. Bonds1

About (2R,3S,4R,5R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one

(2R,3S,4R,5R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 71267236) has the molecular formula C20H39NO7 and a molecular weight of 405.53 g/mol. Its IUPAC name is (2R,3S,4R,5R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one.

Molecular Properties

Compound Name(2R,3S,4R,5R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one
PubChem CID71267236
Molecular FormulaC20H39NO7
Molecular Weight405.53 g/mol
Exact Mass405.27
IUPAC Name(2R,3S,4R,5R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@](C)(O)CCCN[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C20H39NO7/c1-7-14-20(6,27)17(24)13(4)21-10-8-9-19(5,26)16(23)11(2)15(22)12(3)18(25)28-14/h11-17,21-24,26-27H,7-10H2,1-6H3/t11-,12+,13+,14+,15-,16+,17+,19+,20+/m0/s1
InChIKeyJTXXRKIXMZXXIK-PKLMKDLJSA-N
XLogP-0.06
TPSA139.48 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.53
LogP ≤ 5-0.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2R,3S,4R,5R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one with MolForge

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Related Compounds

(2R,3S,4R,8R,10R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 71256786
(3R,4R,5S,6S,7R,9S,10Z,11S,12S,13R,14S)-14-ethyl-4,6,7,12,13-pentahydroxy-10-hydroxyimino-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 125029696
(3S,4S,5R)-5-ethyl-3,4-dihydroxy-4-methyloxolan-2-one
CID 130875371
cis-(3R,11S)-11-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 70858376
(2R,3S,4R,5R,8R,11R,12S,13S,14R)-11-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 90836055
[12-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-12-oxododecyl]-triphenylphosphanium
CID 148783134
(3R,4S,5R,7R,9R,11R,12R,13S,14R)-14-ethyl-6,7,12,13-tetrahydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 170456281
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-11-[(2S,3R,4S,6R)-3-(4-methoxyphenoxy)-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 166519982
1-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-naphthalen-1-ylthiourea
CID 10327049
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,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
(2R,3S,4R,5R,8R,10R,11R,12R,13S,14R)-13-[(2S,5S)-4-(diethylamino)-5,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10,11-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 157445583

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one?
The IUPAC name of (2R,3S,4R,5R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one (CID 71267236) is (2R,3S,4R,5R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one.
What is the SMILES notation for (2R,3S,4R,5R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one?
The canonical SMILES for (2R,3S,4R,5R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one is CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@](C)(O)CCCN[C@H](C)[C@@H](O)[C@]1(C)O.
What is the InChIKey of (2R,3S,4R,5R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one?
The InChIKey is JTXXRKIXMZXXIK-PKLMKDLJSA-N. The full InChI is InChI=1S/C20H39NO7/c1-7-14-20(6,27)17(24)13(4)21-10-8-9-19(5,26)16(23)11(2)15(22)12(3)18(25)28-14/h11-17,21-24,26-27H,7-10H2,1-6H3/t11-,12+,13+,14+,15-,16+,17+,19+,20+/m0/s1.
What are the key properties of (2R,3S,4R,5R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one?
(2R,3S,4R,5R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 405.53 g/mol, XLogP of -0.06, 1 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 71267236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).