cis-(2R,12S)-12-[(2S)-4,6-dimethyloxan-2-yl]oxy-2-ethyl-3,9-dihydroxy-4-methoxy-3,5,13-trimethyl-1-oxa-5-azacyclotetradecan-14-one

C25H47NO7 — CID 143417773

IUPACcis-(2R,12S)-12-[(2S)-4,6-dimethyloxan-2-yl]oxy-2-ethyl-3,9-dihydroxy-4-methoxy-3,5,13-trimethyl-1-oxa-5-azacyclotetradecan-14-one
SMILESCC[C@H]1OC(=O)C(C)[C@@H](O[C@H]2CC(C)CC(C)O2)CCC(O)CCCN(C)C(OC)C1(C)O
InChIInChI=1S/C25H47NO7/c1-8-21-25(5,29)24(30-7)26(6)13-9-10-19(27)11-12-20(18(4)23(28)33-21)32-22-15-16(2)14-17(3)31-22/h16-22,24,27,29H,8-15H2,1-7H3/t16?,17?,18?,19?,20-,21+,22-,24?,25?/m0/s1
InChIKeyUHSCNDYUGCCJGP-WMMUJPMOSA-N
MW473.65 g/mol
LogP3.08
Rot. Bonds4

About cis-(2R,12S)-12-[(2S)-4,6-dimethyloxan-2-yl]oxy-2-ethyl-3,9-dihydroxy-4-methoxy-3,5,13-trimethyl-1-oxa-5-azacyclotetradecan-14-one

cis-(2R,12S)-12-[(2S)-4,6-dimethyloxan-2-yl]oxy-2-ethyl-3,9-dihydroxy-4-methoxy-3,5,13-trimethyl-1-oxa-5-azacyclotetradecan-14-one (PubChem CID 143417773) has the molecular formula C25H47NO7 and a molecular weight of 473.65 g/mol. Its IUPAC name is cis-(2R,12S)-12-[(2S)-4,6-dimethyloxan-2-yl]oxy-2-ethyl-3,9-dihydroxy-4-methoxy-3,5,13-trimethyl-1-oxa-5-azacyclotetradecan-14-one.

Molecular Properties

Compound Namecis-(2R,12S)-12-[(2S)-4,6-dimethyloxan-2-yl]oxy-2-ethyl-3,9-dihydroxy-4-methoxy-3,5,13-trimethyl-1-oxa-5-azacyclotetradecan-14-one
PubChem CID143417773
Molecular FormulaC25H47NO7
Molecular Weight473.65 g/mol
Exact Mass473.34
IUPAC Namecis-(2R,12S)-12-[(2S)-4,6-dimethyloxan-2-yl]oxy-2-ethyl-3,9-dihydroxy-4-methoxy-3,5,13-trimethyl-1-oxa-5-azacyclotetradecan-14-one
SMILESCC[C@H]1OC(=O)C(C)[C@@H](O[C@H]2CC(C)CC(C)O2)CCC(O)CCCN(C)C(OC)C1(C)O
InChIInChI=1S/C25H47NO7/c1-8-21-25(5,29)24(30-7)26(6)13-9-10-19(27)11-12-20(18(4)23(28)33-21)32-22-15-16(2)14-17(3)31-22/h16-22,24,27,29H,8-15H2,1-7H3/t16?,17?,18?,19?,20-,21+,22-,24?,25?/m0/s1
InChIKeyUHSCNDYUGCCJGP-WMMUJPMOSA-N
XLogP3.08
TPSA97.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.65
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze cis-(2R,12S)-12-[(2S)-4,6-dimethyloxan-2-yl]oxy-2-ethyl-3,9-dihydroxy-4-methoxy-3,5,13-trimethyl-1-oxa-5-azacyclotetradecan-14-one with MolForge

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Related Compounds

(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
(3R,8R,13S)-13-[(2S)-4,6-dimethyloxan-2-yl]oxy-3,10-dihydroxy-4-methoxy-3,5,6,8,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 143418416
(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
2-[(2R,3S,10S,11S,12S,13S)-11-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-methoxy-3,5,10,12,14-pentamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]acetonitrile;2,4-dimethyloxane;ethane;methoxymethane
CID 143275425
(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,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
(2R,3S,4R,5R,8R,10R,11R,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,14-hexamethyl-11-[[(1R,2S,4R,6R)-4-methyl-3-oxabicyclo[4.1.0]heptan-2-yl]oxy]-1-oxa-6-azacyclopentadecan-15-one
CID 142276198
(2R,3S,4R,5R,8R,10S,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,6,8,10,12,14-heptamethyl-11-[6-methyl-4-(methylamino)oxan-2-yl]oxy-1-oxa-6-azacyclopentadecan-15-one
CID 167376471
(2R,3S,4R,5S,8R,10R,11R,12R,13S,14R)-13-[(2S,5S)-4-(dimethylamino)-5,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10,11-tetrahydroxy-3,5,7,8,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one
CID 157445582
(2R,3S,4R,5R,8R,10S,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,6,8,10,12,14-heptamethyl-11-[6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-1-oxa-6-azacyclopentadecan-15-one
CID 167376467
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 58756429
(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

Frequently Asked Questions

What is the IUPAC name of cis-(2R,12S)-12-[(2S)-4,6-dimethyloxan-2-yl]oxy-2-ethyl-3,9-dihydroxy-4-methoxy-3,5,13-trimethyl-1-oxa-5-azacyclotetradecan-14-one?
The IUPAC name of cis-(2R,12S)-12-[(2S)-4,6-dimethyloxan-2-yl]oxy-2-ethyl-3,9-dihydroxy-4-methoxy-3,5,13-trimethyl-1-oxa-5-azacyclotetradecan-14-one (CID 143417773) is cis-(2R,12S)-12-[(2S)-4,6-dimethyloxan-2-yl]oxy-2-ethyl-3,9-dihydroxy-4-methoxy-3,5,13-trimethyl-1-oxa-5-azacyclotetradecan-14-one.
What is the SMILES notation for cis-(2R,12S)-12-[(2S)-4,6-dimethyloxan-2-yl]oxy-2-ethyl-3,9-dihydroxy-4-methoxy-3,5,13-trimethyl-1-oxa-5-azacyclotetradecan-14-one?
The canonical SMILES for cis-(2R,12S)-12-[(2S)-4,6-dimethyloxan-2-yl]oxy-2-ethyl-3,9-dihydroxy-4-methoxy-3,5,13-trimethyl-1-oxa-5-azacyclotetradecan-14-one is CC[C@H]1OC(=O)C(C)[C@@H](O[C@H]2CC(C)CC(C)O2)CCC(O)CCCN(C)C(OC)C1(C)O.
What is the InChIKey of cis-(2R,12S)-12-[(2S)-4,6-dimethyloxan-2-yl]oxy-2-ethyl-3,9-dihydroxy-4-methoxy-3,5,13-trimethyl-1-oxa-5-azacyclotetradecan-14-one?
The InChIKey is UHSCNDYUGCCJGP-WMMUJPMOSA-N. The full InChI is InChI=1S/C25H47NO7/c1-8-21-25(5,29)24(30-7)26(6)13-9-10-19(27)11-12-20(18(4)23(28)33-21)32-22-15-16(2)14-17(3)31-22/h16-22,24,27,29H,8-15H2,1-7H3/t16?,17?,18?,19?,20-,21+,22-,24?,25?/m0/s1.
What are the key properties of cis-(2R,12S)-12-[(2S)-4,6-dimethyloxan-2-yl]oxy-2-ethyl-3,9-dihydroxy-4-methoxy-3,5,13-trimethyl-1-oxa-5-azacyclotetradecan-14-one?
cis-(2R,12S)-12-[(2S)-4,6-dimethyloxan-2-yl]oxy-2-ethyl-3,9-dihydroxy-4-methoxy-3,5,13-trimethyl-1-oxa-5-azacyclotetradecan-14-one has a molecular weight of 473.65 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,12S)-12-[(2S)-4,6-dimethyloxan-2-yl]oxy-2-ethyl-3,9-dihydroxy-4-methoxy-3,5,13-trimethyl-1-oxa-5-azacyclotetradecan-14-one is sourced from PubChem (CID 143417773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).