5-[(2R,3R,4S,6R)-6-[[(3R,4R,5S,6S,7S,9R,11S,12S,13S,14S)-6-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-5-oxopentanoic acid

C42H73NO16 — CID 53298487

IUPAC5-[(2R,3R,4S,6R)-6-[[(3R,4R,5S,6S,7S,9R,11S,12S,13S,14S)-6-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-5-oxopentanoic acid
SMILESCC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@H]2C[C@](C)(OC)[C@H](OC(=O)CCCC(=O)O)[C@@H](C)O2)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@@](C)(O)C[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@]1(C)O
InChIInChI=1S/C42H73NO16/c1-14-28-42(10,52)35(49)23(4)32(47)21(2)19-40(8,51)36(59-39-33(48)27(43(11)12)18-22(3)54-39)24(5)34(25(6)38(50)56-28)58-31-20-41(9,53-13)37(26(7)55-31)57-30(46)17-15-16-29(44)45/h21-28,31,33-37,39,48-49,51-52H,14-20H2,1-13H3,(H,44,45)/t21-,22-,23-,24+,25-,26-,27+,28+,31+,33+,34-,35+,36+,37-,39+,40+,41+,42-/m1/s1
InChIKeyDLXKPWOBAXEREQ-SXBZARALSA-N
MW848.04 g/mol
LogP2.59
Rot. Bonds12

About 5-[(2R,3R,4S,6R)-6-[[(3R,4R,5S,6S,7S,9R,11S,12S,13S,14S)-6-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-5-oxopentanoic acid

5-[(2R,3R,4S,6R)-6-[[(3R,4R,5S,6S,7S,9R,11S,12S,13S,14S)-6-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-5-oxopentanoic acid (PubChem CID 53298487) has the molecular formula C42H73NO16 and a molecular weight of 848.04 g/mol. Its IUPAC name is 5-[(2R,3R,4S,6R)-6-[[(3R,4R,5S,6S,7S,9R,11S,12S,13S,14S)-6-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(2R,3R,4S,6R)-6-[[(3R,4R,5S,6S,7S,9R,11S,12S,13S,14S)-6-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-5-oxopentanoic acid
PubChem CID53298487
Molecular FormulaC42H73NO16
Molecular Weight848.04 g/mol
Exact Mass847.49
IUPAC Name5-[(2R,3R,4S,6R)-6-[[(3R,4R,5S,6S,7S,9R,11S,12S,13S,14S)-6-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-5-oxopentanoic acid
SMILESCC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@H]2C[C@](C)(OC)[C@H](OC(=O)CCCC(=O)O)[C@@H](C)O2)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@@](C)(O)C[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@]1(C)O
InChIInChI=1S/C42H73NO16/c1-14-28-42(10,52)35(49)23(4)32(47)21(2)19-40(8,51)36(59-39-33(48)27(43(11)12)18-22(3)54-39)24(5)34(25(6)38(50)56-28)58-31-20-41(9,53-13)37(26(7)55-31)57-30(46)17-15-16-29(44)45/h21-28,31,33-37,39,48-49,51-52H,14-20H2,1-13H3,(H,44,45)/t21-,22-,23-,24+,25-,26-,27+,28+,31+,33+,34-,35+,36+,37-,39+,40+,41+,42-/m1/s1
InChIKeyDLXKPWOBAXEREQ-SXBZARALSA-N
XLogP2.59
TPSA237.28 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.04
LogP ≤ 52.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Analyze 5-[(2R,3R,4S,6R)-6-[[(3R,4R,5S,6S,7S,9R,11S,12S,13S,14S)-6-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

5-[6-[[6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-5-oxopentanoic acid
CID 3745254
octadecanoic acid;trans-(7R,13S)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(4R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 146159398
octakis(decanoic acid);(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-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 23617199
(3R,4S,5R,6R,7R,9R,11R,12S,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-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;octadecanoic acid
CID 87060514
(3R,4S,5S,6R,9R,11R,12R,13S,14R)-6-[(3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(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 91434318
(3R,4S,5S,6R,7R,9R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-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 66899541
(3R,5S,6R,7R,9R,12R,13S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-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 134081643
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4S,5S,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 124822555
(3R,4S,5S,6R,7R,9R,11R,12S,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 58594795
(3R,5S,7R,14R)-6-[(6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 90746906
(3R,4S,5S,6R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-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 10034134
(3R,4S,5R,6R,7R,9R,11R,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl((111C)methyl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 131885592

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,3R,4S,6R)-6-[[(3R,4R,5S,6S,7S,9R,11S,12S,13S,14S)-6-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-5-oxopentanoic acid?
The IUPAC name of 5-[(2R,3R,4S,6R)-6-[[(3R,4R,5S,6S,7S,9R,11S,12S,13S,14S)-6-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-5-oxopentanoic acid (CID 53298487) is 5-[(2R,3R,4S,6R)-6-[[(3R,4R,5S,6S,7S,9R,11S,12S,13S,14S)-6-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-5-oxopentanoic acid.
What is the SMILES notation for 5-[(2R,3R,4S,6R)-6-[[(3R,4R,5S,6S,7S,9R,11S,12S,13S,14S)-6-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-5-oxopentanoic acid?
The canonical SMILES for 5-[(2R,3R,4S,6R)-6-[[(3R,4R,5S,6S,7S,9R,11S,12S,13S,14S)-6-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-5-oxopentanoic acid is CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@H]2C[C@](C)(OC)[C@H](OC(=O)CCCC(=O)O)[C@@H](C)O2)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@@](C)(O)C[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@]1(C)O.
What is the InChIKey of 5-[(2R,3R,4S,6R)-6-[[(3R,4R,5S,6S,7S,9R,11S,12S,13S,14S)-6-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-5-oxopentanoic acid?
The InChIKey is DLXKPWOBAXEREQ-SXBZARALSA-N. The full InChI is InChI=1S/C42H73NO16/c1-14-28-42(10,52)35(49)23(4)32(47)21(2)19-40(8,51)36(59-39-33(48)27(43(11)12)18-22(3)54-39)24(5)34(25(6)38(50)56-28)58-31-20-41(9,53-13)37(26(7)55-31)57-30(46)17-15-16-29(44)45/h21-28,31,33-37,39,48-49,51-52H,14-20H2,1-13H3,(H,44,45)/t21-,22-,23-,24+,25-,26-,27+,28+,31+,33+,34-,35+,36+,37-,39+,40+,41+,42-/m1/s1.
What are the key properties of 5-[(2R,3R,4S,6R)-6-[[(3R,4R,5S,6S,7S,9R,11S,12S,13S,14S)-6-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-5-oxopentanoic acid?
5-[(2R,3R,4S,6R)-6-[[(3R,4R,5S,6S,7S,9R,11S,12S,13S,14S)-6-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-5-oxopentanoic acid has a molecular weight of 848.04 g/mol, XLogP of 2.59, 12 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,3R,4S,6R)-6-[[(3R,4R,5S,6S,7S,9R,11S,12S,13S,14S)-6-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-5-oxopentanoic acid is sourced from PubChem (CID 53298487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).