(3R,7R,12S)-3,4,9-trihydroxy-12-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,13-tetramethyl-1-oxa-5-azacyclotetradecan-14-one

C24H45NO9 — CID 129313037

IUPAC(3R,7R,12S)-3,4,9-trihydroxy-12-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,13-tetramethyl-1-oxa-5-azacyclotetradecan-14-one
SMILESCO[C@]1(C)C[C@H](O[C@H]2CCC(O)C[C@@H](C)CN(C)C(O)[C@](C)(O)COC(=O)C2C)OC(C)[C@@H]1O
InChIInChI=1S/C24H45NO9/c1-14-10-17(26)8-9-18(34-19-11-24(5,31-7)20(27)16(3)33-19)15(2)21(28)32-13-23(4,30)22(29)25(6)12-14/h14-20,22,26-27,29-30H,8-13H2,1-7H3/t14-,15?,16?,17?,18+,19+,20+,22?,23-,24-/m1/s1
InChIKeyUEKNPHYTYBVVGZ-WSNVISOJSA-N
MW491.62 g/mol
LogP0.63
Rot. Bonds3

About (3R,7R,12S)-3,4,9-trihydroxy-12-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,13-tetramethyl-1-oxa-5-azacyclotetradecan-14-one

(3R,7R,12S)-3,4,9-trihydroxy-12-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,13-tetramethyl-1-oxa-5-azacyclotetradecan-14-one (PubChem CID 129313037) has the molecular formula C24H45NO9 and a molecular weight of 491.62 g/mol. Its IUPAC name is (3R,7R,12S)-3,4,9-trihydroxy-12-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,13-tetramethyl-1-oxa-5-azacyclotetradecan-14-one.

Molecular Properties

Compound Name(3R,7R,12S)-3,4,9-trihydroxy-12-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,13-tetramethyl-1-oxa-5-azacyclotetradecan-14-one
PubChem CID129313037
Molecular FormulaC24H45NO9
Molecular Weight491.62 g/mol
Exact Mass491.31
IUPAC Name(3R,7R,12S)-3,4,9-trihydroxy-12-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,13-tetramethyl-1-oxa-5-azacyclotetradecan-14-one
SMILESCO[C@]1(C)C[C@H](O[C@H]2CCC(O)C[C@@H](C)CN(C)C(O)[C@](C)(O)COC(=O)C2C)OC(C)[C@@H]1O
InChIInChI=1S/C24H45NO9/c1-14-10-17(26)8-9-18(34-19-11-24(5,31-7)20(27)16(3)33-19)15(2)21(28)32-13-23(4,30)22(29)25(6)12-14/h14-20,22,26-27,29-30H,8-13H2,1-7H3/t14-,15?,16?,17?,18+,19+,20+,22?,23-,24-/m1/s1
InChIKeyUEKNPHYTYBVVGZ-WSNVISOJSA-N
XLogP0.63
TPSA138.15 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (3R,7R,12S)-3,4,9-trihydroxy-12-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,13-tetramethyl-1-oxa-5-azacyclotetradecan-14-one with MolForge

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Launch Full Analysis

Related Compounds

(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
(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
(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,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
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
(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
(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,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[[(2S,3R,6R)-3-hydroxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]oxy]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 177487892
(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
2-[[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-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-N,N,6-trimethyloxan-4-amine oxide
CID 13326573
(2R,3S,4R,5R,8R,10R,12S,14R)-11-[4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-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-1-oxa-6-azacyclopentadecan-15-one
CID 84819053
(2R,3R,4S,5R,8R,10R,11R,12S,13S,14R)-11-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-4,10-dihydroxy-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 163197583

Frequently Asked Questions

What is the IUPAC name of (3R,7R,12S)-3,4,9-trihydroxy-12-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,13-tetramethyl-1-oxa-5-azacyclotetradecan-14-one?
The IUPAC name of (3R,7R,12S)-3,4,9-trihydroxy-12-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,13-tetramethyl-1-oxa-5-azacyclotetradecan-14-one (CID 129313037) is (3R,7R,12S)-3,4,9-trihydroxy-12-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,13-tetramethyl-1-oxa-5-azacyclotetradecan-14-one.
What is the SMILES notation for (3R,7R,12S)-3,4,9-trihydroxy-12-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,13-tetramethyl-1-oxa-5-azacyclotetradecan-14-one?
The canonical SMILES for (3R,7R,12S)-3,4,9-trihydroxy-12-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,13-tetramethyl-1-oxa-5-azacyclotetradecan-14-one is CO[C@]1(C)C[C@H](O[C@H]2CCC(O)C[C@@H](C)CN(C)C(O)[C@](C)(O)COC(=O)C2C)OC(C)[C@@H]1O.
What is the InChIKey of (3R,7R,12S)-3,4,9-trihydroxy-12-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,13-tetramethyl-1-oxa-5-azacyclotetradecan-14-one?
The InChIKey is UEKNPHYTYBVVGZ-WSNVISOJSA-N. The full InChI is InChI=1S/C24H45NO9/c1-14-10-17(26)8-9-18(34-19-11-24(5,31-7)20(27)16(3)33-19)15(2)21(28)32-13-23(4,30)22(29)25(6)12-14/h14-20,22,26-27,29-30H,8-13H2,1-7H3/t14-,15?,16?,17?,18+,19+,20+,22?,23-,24-/m1/s1.
What are the key properties of (3R,7R,12S)-3,4,9-trihydroxy-12-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,13-tetramethyl-1-oxa-5-azacyclotetradecan-14-one?
(3R,7R,12S)-3,4,9-trihydroxy-12-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,13-tetramethyl-1-oxa-5-azacyclotetradecan-14-one has a molecular weight of 491.62 g/mol, XLogP of 0.63, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7R,12S)-3,4,9-trihydroxy-12-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,13-tetramethyl-1-oxa-5-azacyclotetradecan-14-one is sourced from PubChem (CID 129313037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).