(3R,5R,6R,7R,9R,13S,14R)-14-ethyl-13-hydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione

C29H49NO9 — CID 90707454

IUPAC(3R,5R,6R,7R,9R,13S,14R)-14-ethyl-13-hydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione
SMILESCC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](NC)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)C(C)=C[C@]1(C)O
InChIInChI=1S/C29H49NO9/c1-11-21-28(7,35)13-15(2)22(31)16(3)14-29(8,36-10)25(18(5)23(32)19(6)26(34)38-21)39-27-24(33)20(30-9)12-17(4)37-27/h13,16-21,24-25,27,30,33,35H,11-12,14H2,1-10H3/t16-,17-,18+,19-,20+,21-,24-,25-,27+,28+,29-/m1/s1
InChIKeyMNBPPQWAHNUTRW-GBOZBGHZSA-N
MW555.71 g/mol
LogP2.33
Rot. Bonds5

About (3R,5R,6R,7R,9R,13S,14R)-14-ethyl-13-hydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione

(3R,5R,6R,7R,9R,13S,14R)-14-ethyl-13-hydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione (PubChem CID 90707454) has the molecular formula C29H49NO9 and a molecular weight of 555.71 g/mol. Its IUPAC name is (3R,5R,6R,7R,9R,13S,14R)-14-ethyl-13-hydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione.

Molecular Properties

Compound Name(3R,5R,6R,7R,9R,13S,14R)-14-ethyl-13-hydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione
PubChem CID90707454
Molecular FormulaC29H49NO9
Molecular Weight555.71 g/mol
Exact Mass555.34
IUPAC Name(3R,5R,6R,7R,9R,13S,14R)-14-ethyl-13-hydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione
SMILESCC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](NC)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)C(C)=C[C@]1(C)O
InChIInChI=1S/C29H49NO9/c1-11-21-28(7,35)13-15(2)22(31)16(3)14-29(8,36-10)25(18(5)23(32)19(6)26(34)38-21)39-27-24(33)20(30-9)12-17(4)37-27/h13,16-21,24-25,27,30,33,35H,11-12,14H2,1-10H3/t16-,17-,18+,19-,20+,21-,24-,25-,27+,28+,29-/m1/s1
InChIKeyMNBPPQWAHNUTRW-GBOZBGHZSA-N
XLogP2.33
TPSA140.62 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.71
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (3R,5R,6R,7R,9R,13S,14R)-14-ethyl-13-hydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione with MolForge

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Related Compounds

(3R,5R,6R,7R,9R,11E,13S,14R)-6-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-13-hydroxy-14-(hydroxymethyl)-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione
CID 161198191
CID 72799876
CID 72799876
[(2R,3R,4E,7R,9R,10R,11R,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-hydroxy-9-methoxy-3,7,9,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-5-yl]methyl acetate
CID 53357731
(3E,5R,6R,7R,9R,11E,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-4-prop-2-enoxy-1-oxacyclotetradeca-3,11-diene-2,10-dione
CID 53239474
(3R,4S,5S,6R,7R,9R,11E,13S,14R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,10-dione
CID 170793096
(3R,4S,5S,6R,7S,9R,13S,14R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,10-dione
CID 91227312
N-[(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,5R,6R,7R,9R,11E,13S)-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyloxan-3-yl]carbamoyl iodide
CID 145279209
(1S,2R,5R,7R,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 11578084
(1R,2R,5R,7R,8R,9S,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-13-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-16-oxo-3,15,17-trioxa-16λ4-thiabicyclo[12.3.0]heptadecane-4,6,12-trione
CID 71625375
[(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,5R,6R,7S,9R,11E,13S,14R)-14-ethyl-13-formyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyloxan-3-yl] benzoate
CID 59657338
[(3R,4S,6R)-2-[[(3R,5R,6R,7S,9R,13S,14R)-13,14-diethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate
CID 90881632
(1S,2R,5R,7R,8R,9S,11R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 58732290

Frequently Asked Questions

What is the IUPAC name of (3R,5R,6R,7R,9R,13S,14R)-14-ethyl-13-hydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione?
The IUPAC name of (3R,5R,6R,7R,9R,13S,14R)-14-ethyl-13-hydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione (CID 90707454) is (3R,5R,6R,7R,9R,13S,14R)-14-ethyl-13-hydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione.
What is the SMILES notation for (3R,5R,6R,7R,9R,13S,14R)-14-ethyl-13-hydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione?
The canonical SMILES for (3R,5R,6R,7R,9R,13S,14R)-14-ethyl-13-hydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](NC)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)C(C)=C[C@]1(C)O.
What is the InChIKey of (3R,5R,6R,7R,9R,13S,14R)-14-ethyl-13-hydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione?
The InChIKey is MNBPPQWAHNUTRW-GBOZBGHZSA-N. The full InChI is InChI=1S/C29H49NO9/c1-11-21-28(7,35)13-15(2)22(31)16(3)14-29(8,36-10)25(18(5)23(32)19(6)26(34)38-21)39-27-24(33)20(30-9)12-17(4)37-27/h13,16-21,24-25,27,30,33,35H,11-12,14H2,1-10H3/t16-,17-,18+,19-,20+,21-,24-,25-,27+,28+,29-/m1/s1.
What are the key properties of (3R,5R,6R,7R,9R,13S,14R)-14-ethyl-13-hydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione?
(3R,5R,6R,7R,9R,13S,14R)-14-ethyl-13-hydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione has a molecular weight of 555.71 g/mol, XLogP of 2.33, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,6R,7R,9R,13S,14R)-14-ethyl-13-hydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione is sourced from PubChem (CID 90707454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).