(2R,3R,7R,9S,11S)-2-ethyl-3,4-dihydroxy-9-methoxy-3,7,9,11,13-pentamethyl-6-methylidene-1-oxa-5-azacyclotetradecan-14-one

C21H39NO5 — CID 143277701

IUPAC(2R,3R,7R,9S,11S)-2-ethyl-3,4-dihydroxy-9-methoxy-3,7,9,11,13-pentamethyl-6-methylidene-1-oxa-5-azacyclotetradecan-14-one
SMILESC=C1NC(O)[C@](C)(O)[C@@H](CC)OC(=O)C(C)C[C@H](C)C[C@](C)(OC)C[C@H]1C
InChIInChI=1S/C21H39NO5/c1-9-17-21(7,25)19(24)22-16(5)15(4)12-20(6,26-8)11-13(2)10-14(3)18(23)27-17/h13-15,17,19,22,24-25H,5,9-12H2,1-4,6-8H3/t13-,14?,15+,17+,19?,20-,21+/m0/s1
InChIKeyTVALBXKDTDUJFP-TVHXOYPPSA-N
MW385.55 g/mol
LogP2.98
Rot. Bonds2

About (2R,3R,7R,9S,11S)-2-ethyl-3,4-dihydroxy-9-methoxy-3,7,9,11,13-pentamethyl-6-methylidene-1-oxa-5-azacyclotetradecan-14-one

(2R,3R,7R,9S,11S)-2-ethyl-3,4-dihydroxy-9-methoxy-3,7,9,11,13-pentamethyl-6-methylidene-1-oxa-5-azacyclotetradecan-14-one (PubChem CID 143277701) has the molecular formula C21H39NO5 and a molecular weight of 385.55 g/mol. Its IUPAC name is (2R,3R,7R,9S,11S)-2-ethyl-3,4-dihydroxy-9-methoxy-3,7,9,11,13-pentamethyl-6-methylidene-1-oxa-5-azacyclotetradecan-14-one.

Molecular Properties

Compound Name(2R,3R,7R,9S,11S)-2-ethyl-3,4-dihydroxy-9-methoxy-3,7,9,11,13-pentamethyl-6-methylidene-1-oxa-5-azacyclotetradecan-14-one
PubChem CID143277701
Molecular FormulaC21H39NO5
Molecular Weight385.55 g/mol
Exact Mass385.28
IUPAC Name(2R,3R,7R,9S,11S)-2-ethyl-3,4-dihydroxy-9-methoxy-3,7,9,11,13-pentamethyl-6-methylidene-1-oxa-5-azacyclotetradecan-14-one
SMILESC=C1NC(O)[C@](C)(O)[C@@H](CC)OC(=O)C(C)C[C@H](C)C[C@](C)(OC)C[C@H]1C
InChIInChI=1S/C21H39NO5/c1-9-17-21(7,25)19(24)22-16(5)15(4)12-20(6,26-8)11-13(2)10-14(3)18(23)27-17/h13-15,17,19,22,24-25H,5,9-12H2,1-4,6-8H3/t13-,14?,15+,17+,19?,20-,21+/m0/s1
InChIKeyTVALBXKDTDUJFP-TVHXOYPPSA-N
XLogP2.98
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R,3R,7R,9S,11S)-2-ethyl-3,4-dihydroxy-9-methoxy-3,7,9,11,13-pentamethyl-6-methylidene-1-oxa-5-azacyclotetradecan-14-one with MolForge

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Related Compounds

(3R,5R,7R,9R,11S,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-10-(2-methoxyethylimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4-dione
CID 145467610
(4S,5R,7R,9R,13S,14R)-14-ethyl-12,13-dihydroxy-4,7-dimethoxy-3,5,7,9,11,13-hexamethyl-10-propylimino-oxacyclotetradecan-2-one
CID 145467945
(3R,5S,6R,9R,11S,12R,13S,14R)-6-[(2S,4S,6R)-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-10-imino-3,5,7,7,9,11,13-heptamethyl-oxacyclotetradecan-2-one
CID 145467365
(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
(3S,4S,5R)-5-ethyl-3,4-dihydroxy-4-methyloxolan-2-one
CID 130875371
[(2R,3R,4R,5R,8R,10S,12S,14R)-2-ethyl-3,10-dihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] butanoate
CID 170255839
(3R,7R,9R,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-10-imino-7-methoxy-3,6,6,7,9,11,13-heptamethyl-oxacyclotetradecane-2,4-dione
CID 143101141
(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
(3R,4S,5R,7R,9R,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-10-imino-4-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 89224780
3-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 146015118
(1S,2S,5R,7R,9S,11R,13S,16R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone
CID 91382414
(3S,5R,7R,9R,11E,13S,14R)-14-ethyl-3-fluoro-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione
CID 71193889

Frequently Asked Questions

What is the IUPAC name of (2R,3R,7R,9S,11S)-2-ethyl-3,4-dihydroxy-9-methoxy-3,7,9,11,13-pentamethyl-6-methylidene-1-oxa-5-azacyclotetradecan-14-one?
The IUPAC name of (2R,3R,7R,9S,11S)-2-ethyl-3,4-dihydroxy-9-methoxy-3,7,9,11,13-pentamethyl-6-methylidene-1-oxa-5-azacyclotetradecan-14-one (CID 143277701) is (2R,3R,7R,9S,11S)-2-ethyl-3,4-dihydroxy-9-methoxy-3,7,9,11,13-pentamethyl-6-methylidene-1-oxa-5-azacyclotetradecan-14-one.
What is the SMILES notation for (2R,3R,7R,9S,11S)-2-ethyl-3,4-dihydroxy-9-methoxy-3,7,9,11,13-pentamethyl-6-methylidene-1-oxa-5-azacyclotetradecan-14-one?
The canonical SMILES for (2R,3R,7R,9S,11S)-2-ethyl-3,4-dihydroxy-9-methoxy-3,7,9,11,13-pentamethyl-6-methylidene-1-oxa-5-azacyclotetradecan-14-one is C=C1NC(O)[C@](C)(O)[C@@H](CC)OC(=O)C(C)C[C@H](C)C[C@](C)(OC)C[C@H]1C.
What is the InChIKey of (2R,3R,7R,9S,11S)-2-ethyl-3,4-dihydroxy-9-methoxy-3,7,9,11,13-pentamethyl-6-methylidene-1-oxa-5-azacyclotetradecan-14-one?
The InChIKey is TVALBXKDTDUJFP-TVHXOYPPSA-N. The full InChI is InChI=1S/C21H39NO5/c1-9-17-21(7,25)19(24)22-16(5)15(4)12-20(6,26-8)11-13(2)10-14(3)18(23)27-17/h13-15,17,19,22,24-25H,5,9-12H2,1-4,6-8H3/t13-,14?,15+,17+,19?,20-,21+/m0/s1.
What are the key properties of (2R,3R,7R,9S,11S)-2-ethyl-3,4-dihydroxy-9-methoxy-3,7,9,11,13-pentamethyl-6-methylidene-1-oxa-5-azacyclotetradecan-14-one?
(2R,3R,7R,9S,11S)-2-ethyl-3,4-dihydroxy-9-methoxy-3,7,9,11,13-pentamethyl-6-methylidene-1-oxa-5-azacyclotetradecan-14-one has a molecular weight of 385.55 g/mol, XLogP of 2.98, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,7R,9S,11S)-2-ethyl-3,4-dihydroxy-9-methoxy-3,7,9,11,13-pentamethyl-6-methylidene-1-oxa-5-azacyclotetradecan-14-one is sourced from PubChem (CID 143277701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).