(3R,4S,5S,6R,9R,11R,12S,13R,14R)-14-ethyl-12-hydroxy-3,5,7,7,9,11,13-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione

C39H70O8 — CID 59078332

IUPAC(3R,4S,5S,6R,9R,11R,12S,13R,14R)-14-ethyl-12-hydroxy-3,5,7,7,9,11,13-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(C)[C@@H](C)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](C)[C@H]2C)C(C)(C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C
InChIInChI=1S/C39H70O8/c1-16-30-24(6)33(41)25(7)32(40)21(3)18-39(14,15)35(47-37-23(5)20(2)17-22(4)43-37)26(8)34(27(9)36(42)45-30)46-31-19-38(12,13)28(10)29(11)44-31/h20-31,33-35,37,41H,16-19H2,1-15H3/t20-,21+,22+,23+,24-,25-,26-,27+,28-,29-,30+,31?,33-,34-,35+,37?/m0/s1
InChIKeyQQIDKRSYOGYJEV-QXCCELJYSA-N
MW666.98 g/mol
LogP7.82
Rot. Bonds5

About (3R,4S,5S,6R,9R,11R,12S,13R,14R)-14-ethyl-12-hydroxy-3,5,7,7,9,11,13-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione

(3R,4S,5S,6R,9R,11R,12S,13R,14R)-14-ethyl-12-hydroxy-3,5,7,7,9,11,13-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione (PubChem CID 59078332) has the molecular formula C39H70O8 and a molecular weight of 666.98 g/mol. Its IUPAC name is (3R,4S,5S,6R,9R,11R,12S,13R,14R)-14-ethyl-12-hydroxy-3,5,7,7,9,11,13-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione.

Molecular Properties

Compound Name(3R,4S,5S,6R,9R,11R,12S,13R,14R)-14-ethyl-12-hydroxy-3,5,7,7,9,11,13-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione
PubChem CID59078332
Molecular FormulaC39H70O8
Molecular Weight666.98 g/mol
Exact Mass666.51
IUPAC Name(3R,4S,5S,6R,9R,11R,12S,13R,14R)-14-ethyl-12-hydroxy-3,5,7,7,9,11,13-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(C)[C@@H](C)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](C)[C@H]2C)C(C)(C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C
InChIInChI=1S/C39H70O8/c1-16-30-24(6)33(41)25(7)32(40)21(3)18-39(14,15)35(47-37-23(5)20(2)17-22(4)43-37)26(8)34(27(9)36(42)45-30)46-31-19-38(12,13)28(10)29(11)44-31/h20-31,33-35,37,41H,16-19H2,1-15H3/t20-,21+,22+,23+,24-,25-,26-,27+,28-,29-,30+,31?,33-,34-,35+,37?/m0/s1
InChIKeyQQIDKRSYOGYJEV-QXCCELJYSA-N
XLogP7.82
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.98
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R,4S,5S,6R,9R,11R,12S,13R,14R)-14-ethyl-12-hydroxy-3,5,7,7,9,11,13-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione with MolForge

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Launch Full Analysis

Related Compounds

Lankamycin
CID 15560071
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R)-3-hydroxy-2-tetradecyloctadecanoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl (2R,3R)-3-hydroxy-2-tetradecyloctadecanoate
CID 168207
Desacetyllankamycin
CID 198134
[12-(5-Acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-7-hydroxy-2-(3-hydroxybutan-2-yl)-10-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate
CID 15560070
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R)-3-methoxy-2-tetradecyloctadecanoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl (2R,3R)-3-methoxy-2-tetradecyloctadecanoate
CID 71546379
[(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-7-hydroxy-2-(3-hydroxybutan-2-yl)-10-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate
CID 122781
Glucolipsin A
CID 72823647
Glucolipsin B
CID 85175695
[(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-12-[(2R,4R,5R,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2S,3S,4S,6R)-3,4-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-7-hydroxy-2-[(2S,3S)-3-hydroxybutan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate
CID 171355891
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2R,3R)-3-hydroxy-2-tetradecyloctadecanoate
CID 15071715
[(3S,4S,5R,7R,9S,10S,11R,12S,13R)-12-[(2R,4R,5R,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-[(2S,3S)-3-hydroxybutan-2-yl]-10-[(2S,3R,4S,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate
CID 53302699
Cuscutic resinoside A
CID 56940687

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R,9R,11R,12S,13R,14R)-14-ethyl-12-hydroxy-3,5,7,7,9,11,13-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione?
The IUPAC name of (3R,4S,5S,6R,9R,11R,12S,13R,14R)-14-ethyl-12-hydroxy-3,5,7,7,9,11,13-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione (CID 59078332) is (3R,4S,5S,6R,9R,11R,12S,13R,14R)-14-ethyl-12-hydroxy-3,5,7,7,9,11,13-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione.
What is the SMILES notation for (3R,4S,5S,6R,9R,11R,12S,13R,14R)-14-ethyl-12-hydroxy-3,5,7,7,9,11,13-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione?
The canonical SMILES for (3R,4S,5S,6R,9R,11R,12S,13R,14R)-14-ethyl-12-hydroxy-3,5,7,7,9,11,13-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione is CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(C)[C@@H](C)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](C)[C@H]2C)C(C)(C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C.
What is the InChIKey of (3R,4S,5S,6R,9R,11R,12S,13R,14R)-14-ethyl-12-hydroxy-3,5,7,7,9,11,13-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione?
The InChIKey is QQIDKRSYOGYJEV-QXCCELJYSA-N. The full InChI is InChI=1S/C39H70O8/c1-16-30-24(6)33(41)25(7)32(40)21(3)18-39(14,15)35(47-37-23(5)20(2)17-22(4)43-37)26(8)34(27(9)36(42)45-30)46-31-19-38(12,13)28(10)29(11)44-31/h20-31,33-35,37,41H,16-19H2,1-15H3/t20-,21+,22+,23+,24-,25-,26-,27+,28-,29-,30+,31?,33-,34-,35+,37?/m0/s1.
What are the key properties of (3R,4S,5S,6R,9R,11R,12S,13R,14R)-14-ethyl-12-hydroxy-3,5,7,7,9,11,13-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione?
(3R,4S,5S,6R,9R,11R,12S,13R,14R)-14-ethyl-12-hydroxy-3,5,7,7,9,11,13-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione has a molecular weight of 666.98 g/mol, XLogP of 7.82, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R,9R,11R,12S,13R,14R)-14-ethyl-12-hydroxy-3,5,7,7,9,11,13-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione is sourced from PubChem (CID 59078332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).