(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

C25H49NO4 — CID 142879167

IUPAC(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
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](C)[C@H](C)[C@@H](C)C(C)(C)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C25H49NO4/c1-12-21-25(10,29)22(27)20(7)26(11)14-15(2)13-24(8,9)19(6)17(4)16(3)18(5)23(28)30-21/h15-22,27,29H,12-14H2,1-11H3/t15-,16+,17+,18-,19-,20-,21-,22-,25-/m1/s1
InChIKeySOPHXJDIVZKWSW-KDHXLJQOSA-N
MW427.67 g/mol
LogP4.35
Rot. Bonds1

About (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

(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 (PubChem CID 142879167) has the molecular formula C25H49NO4 and a molecular weight of 427.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID142879167
Molecular FormulaC25H49NO4
Molecular Weight427.67 g/mol
Exact Mass427.37
IUPAC Name(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
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](C)[C@H](C)[C@@H](C)C(C)(C)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C25H49NO4/c1-12-21-25(10,29)22(27)20(7)26(11)14-15(2)13-24(8,9)19(6)17(4)16(3)18(5)23(28)30-21/h15-22,27,29H,12-14H2,1-11H3/t15-,16+,17+,18-,19-,20-,21-,22-,25-/m1/s1
InChIKeySOPHXJDIVZKWSW-KDHXLJQOSA-N
XLogP4.35
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.67
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

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CID 58756475
(1S,2R,5R,6S,7R,8R,11R,13S,17R)-5-ethyl-6,7-dihydroxy-2,6,8,9,11,13,17,18,18-nonamethylspiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one
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(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
(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
(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
(2R,3S,4R,5R,8R,10R,11R,12R,13S,14R)-2-ethyl-13-[(2S,5S)-4-[ethyl(methyl)amino]-5,6-dimethyloxan-2-yl]oxy-3,4,10,11-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 159087979
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
(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
(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
(2R,3S,4R,5R,8R,10S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 71206851
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
(3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-(disulfanylmethoxy)-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,6,8,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 163712891

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H]1OC(=O)[C@H](C)[C@@H](C)[C@H](C)[C@@H](C)C(C)(C)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O.
What is the InChIKey of (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?
The InChIKey is SOPHXJDIVZKWSW-KDHXLJQOSA-N. The full InChI is InChI=1S/C25H49NO4/c1-12-21-25(10,29)22(27)20(7)26(11)14-15(2)13-24(8,9)19(6)17(4)16(3)18(5)23(28)30-21/h15-22,27,29H,12-14H2,1-11H3/t15-,16+,17+,18-,19-,20-,21-,22-,25-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 427.67 g/mol, XLogP of 4.35, 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,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 is sourced from PubChem (CID 142879167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).