(4R,5S,6R,7R,9R,11R,12R,13S,14R)-4-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-5,7,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione

C35H63NO13 — CID 163052809

IUPAC(4R,5S,6R,7R,9R,11R,12R,13S,14R)-4-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-5,7,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione
SMILESCC[C@H]1OC(=O)C[C@@H](OC2CC(C)(O)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C35H63NO13/c1-12-24-35(9,44)29(40)20(5)27(38)17(2)15-34(8,43)31(49-32-28(39)22(36(10)11)13-18(3)45-32)19(4)23(14-25(37)48-24)47-26-16-33(7,42)30(41)21(6)46-26/h17-24,26,28-32,39-44H,12-16H2,1-11H3/t17-,18?,19+,20+,21?,22?,23-,24-,26?,28?,29-,30?,31-,32?,33?,34-,35-/m1/s1
InChIKeyRZQZTNYKFOMTEF-JOBIZTKCSA-N
MW705.88 g/mol
LogP0.89
Rot. Bonds6

About (4R,5S,6R,7R,9R,11R,12R,13S,14R)-4-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-5,7,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione

(4R,5S,6R,7R,9R,11R,12R,13S,14R)-4-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-5,7,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione (PubChem CID 163052809) has the molecular formula C35H63NO13 and a molecular weight of 705.88 g/mol. Its IUPAC name is (4R,5S,6R,7R,9R,11R,12R,13S,14R)-4-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-5,7,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione.

Molecular Properties

Compound Name(4R,5S,6R,7R,9R,11R,12R,13S,14R)-4-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-5,7,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione
PubChem CID163052809
Molecular FormulaC35H63NO13
Molecular Weight705.88 g/mol
Exact Mass705.43
IUPAC Name(4R,5S,6R,7R,9R,11R,12R,13S,14R)-4-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-5,7,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione
SMILESCC[C@H]1OC(=O)C[C@@H](OC2CC(C)(O)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C35H63NO13/c1-12-24-35(9,44)29(40)20(5)27(38)17(2)15-34(8,43)31(49-32-28(39)22(36(10)11)13-18(3)45-32)19(4)23(14-25(37)48-24)47-26-16-33(7,42)30(41)21(6)46-26/h17-24,26,28-32,39-44H,12-16H2,1-11H3/t17-,18?,19+,20+,21?,22?,23-,24-,26?,28?,29-,30?,31-,32?,33?,34-,35-/m1/s1
InChIKeyRZQZTNYKFOMTEF-JOBIZTKCSA-N
XLogP0.89
TPSA204.91 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500705.88
LogP ≤ 50.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze (4R,5S,6R,7R,9R,11R,12R,13S,14R)-4-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-5,7,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione with MolForge

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Related Compounds

(3R,4S,5S,6R,7R,9R,11R,12R,13S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,7,12,13-tetrahydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 165358872
(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,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,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,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,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
(3R,4S,5S,6R,7R,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 90473776
(3R,5S,6R,7R,9R,11R,12R,13S)-4-[(2R,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 177422833
sodium;(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;hydride
CID 173181950

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R,7R,9R,11R,12R,13S,14R)-4-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-5,7,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione?
The IUPAC name of (4R,5S,6R,7R,9R,11R,12R,13S,14R)-4-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-5,7,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione (CID 163052809) is (4R,5S,6R,7R,9R,11R,12R,13S,14R)-4-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-5,7,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione.
What is the SMILES notation for (4R,5S,6R,7R,9R,11R,12R,13S,14R)-4-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-5,7,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione?
The canonical SMILES for (4R,5S,6R,7R,9R,11R,12R,13S,14R)-4-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-5,7,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione is CC[C@H]1OC(=O)C[C@@H](OC2CC(C)(O)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O.
What is the InChIKey of (4R,5S,6R,7R,9R,11R,12R,13S,14R)-4-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-5,7,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione?
The InChIKey is RZQZTNYKFOMTEF-JOBIZTKCSA-N. The full InChI is InChI=1S/C35H63NO13/c1-12-24-35(9,44)29(40)20(5)27(38)17(2)15-34(8,43)31(49-32-28(39)22(36(10)11)13-18(3)45-32)19(4)23(14-25(37)48-24)47-26-16-33(7,42)30(41)21(6)46-26/h17-24,26,28-32,39-44H,12-16H2,1-11H3/t17-,18?,19+,20+,21?,22?,23-,24-,26?,28?,29-,30?,31-,32?,33?,34-,35-/m1/s1.
What are the key properties of (4R,5S,6R,7R,9R,11R,12R,13S,14R)-4-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-5,7,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione?
(4R,5S,6R,7R,9R,11R,12R,13S,14R)-4-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-5,7,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione has a molecular weight of 705.88 g/mol, XLogP of 0.89, 6 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6R,7R,9R,11R,12R,13S,14R)-4-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-5,7,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione is sourced from PubChem (CID 163052809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).