(3R,4S,5S,6R,7S,9R,10S,11S,12R,13S,14R)-14-ethyl-4,7,10,12,13-pentahydroxy-3,5,7,9,11,13-hexamethyl-6-[6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-oxacyclotetradecan-2-one

C31H59NO9 — CID 167376476

IUPAC(3R,4S,5S,6R,7S,9R,10S,11S,12R,13S,14R)-14-ethyl-4,7,10,12,13-pentahydroxy-3,5,7,9,11,13-hexamethyl-6-[6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-oxacyclotetradecan-2-one
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](OC2CC(N(C)C(C)C)CC(C)O2)[C@@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C31H59NO9/c1-12-23-31(10,38)27(35)19(6)25(33)17(4)15-30(9,37)28(20(7)26(34)21(8)29(36)40-23)41-24-14-22(13-18(5)39-24)32(11)16(2)3/h16-28,33-35,37-38H,12-15H2,1-11H3/t17-,18?,19+,20+,21-,22?,23-,24?,25+,26+,27-,28-,30+,31-/m1/s1
InChIKeyHCTORUDIQPKZMV-WORYTOCUSA-N
MW589.81 g/mol
LogP2.46
Rot. Bonds5

About (3R,4S,5S,6R,7S,9R,10S,11S,12R,13S,14R)-14-ethyl-4,7,10,12,13-pentahydroxy-3,5,7,9,11,13-hexamethyl-6-[6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-oxacyclotetradecan-2-one

(3R,4S,5S,6R,7S,9R,10S,11S,12R,13S,14R)-14-ethyl-4,7,10,12,13-pentahydroxy-3,5,7,9,11,13-hexamethyl-6-[6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-oxacyclotetradecan-2-one (PubChem CID 167376476) has the molecular formula C31H59NO9 and a molecular weight of 589.81 g/mol. Its IUPAC name is (3R,4S,5S,6R,7S,9R,10S,11S,12R,13S,14R)-14-ethyl-4,7,10,12,13-pentahydroxy-3,5,7,9,11,13-hexamethyl-6-[6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-oxacyclotetradecan-2-one.

Molecular Properties

Compound Name(3R,4S,5S,6R,7S,9R,10S,11S,12R,13S,14R)-14-ethyl-4,7,10,12,13-pentahydroxy-3,5,7,9,11,13-hexamethyl-6-[6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-oxacyclotetradecan-2-one
PubChem CID167376476
Molecular FormulaC31H59NO9
Molecular Weight589.81 g/mol
Exact Mass589.42
IUPAC Name(3R,4S,5S,6R,7S,9R,10S,11S,12R,13S,14R)-14-ethyl-4,7,10,12,13-pentahydroxy-3,5,7,9,11,13-hexamethyl-6-[6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-oxacyclotetradecan-2-one
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](OC2CC(N(C)C(C)C)CC(C)O2)[C@@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C31H59NO9/c1-12-23-31(10,38)27(35)19(6)25(33)17(4)15-30(9,37)28(20(7)26(34)21(8)29(36)40-23)41-24-14-22(13-18(5)39-24)32(11)16(2)3/h16-28,33-35,37-38H,12-15H2,1-11H3/t17-,18?,19+,20+,21-,22?,23-,24?,25+,26+,27-,28-,30+,31-/m1/s1
InChIKeyHCTORUDIQPKZMV-WORYTOCUSA-N
XLogP2.46
TPSA149.15 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.81
LogP ≤ 52.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (3R,4S,5S,6R,7S,9R,10S,11S,12R,13S,14R)-14-ethyl-4,7,10,12,13-pentahydroxy-3,5,7,9,11,13-hexamethyl-6-[6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-oxacyclotetradecan-2-one with MolForge

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Related Compounds

(3R,4S,5S,6R,7S,9R,10S,11S,12R,13S,14R)-14-ethyl-7,10,12,13-tetrahydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6-[6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-oxacyclotetradecan-2-one
CID 167376477
(3R,4S,5S,6R,9R,10S,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,7,10,12,13-pentahydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 71027698
(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6-[6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-oxacyclotetradecane-2,10-dione
CID 167376472
(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-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-1-oxa-6-azacyclopentadecan-15-one
CID 167376467
2-[[(2R,3S,4R,5R,6S,7R,9R,10R,12S,13R)-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,13-pentamethyl-10-[(2S,4S,6R)-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-14-oxo-oxacyclotetradec-6-yl]oxy]-N-methylacetamide
CID 71095350
(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-7,10,12,13-tetrahydroxy-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(2-methylpropyl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 146595707
(3R,4S,5S,6R,7S,9R,10R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,10,12,13-tetrahydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 159019791
(3R,5S,6R,7R,9R,10S,11S,12R,13S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,10,12,13-tetrahydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 177443663
2-[[(2R,3S,4R,5R,6S,7R,9R,10R,11S,12S,13R)-2-ethyl-3,4,9-trihydroxy-10-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-12-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]oxy]-N-methylacetamide
CID 54583624
(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,10S,11S,12R,13S,14R)-14-ethyl-7,10,12,13-tetrahydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[2-hydroxyethyl(methyl)amino]-6-methyloxan-2-yl]oxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 54586525
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,4S,6R)-4-(dimethylamino)-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 142146040

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R,7S,9R,10S,11S,12R,13S,14R)-14-ethyl-4,7,10,12,13-pentahydroxy-3,5,7,9,11,13-hexamethyl-6-[6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-oxacyclotetradecan-2-one?
The IUPAC name of (3R,4S,5S,6R,7S,9R,10S,11S,12R,13S,14R)-14-ethyl-4,7,10,12,13-pentahydroxy-3,5,7,9,11,13-hexamethyl-6-[6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-oxacyclotetradecan-2-one (CID 167376476) is (3R,4S,5S,6R,7S,9R,10S,11S,12R,13S,14R)-14-ethyl-4,7,10,12,13-pentahydroxy-3,5,7,9,11,13-hexamethyl-6-[6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-oxacyclotetradecan-2-one.
What is the SMILES notation for (3R,4S,5S,6R,7S,9R,10S,11S,12R,13S,14R)-14-ethyl-4,7,10,12,13-pentahydroxy-3,5,7,9,11,13-hexamethyl-6-[6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-oxacyclotetradecan-2-one?
The canonical SMILES for (3R,4S,5S,6R,7S,9R,10S,11S,12R,13S,14R)-14-ethyl-4,7,10,12,13-pentahydroxy-3,5,7,9,11,13-hexamethyl-6-[6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-oxacyclotetradecan-2-one is CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](OC2CC(N(C)C(C)C)CC(C)O2)[C@@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O.
What is the InChIKey of (3R,4S,5S,6R,7S,9R,10S,11S,12R,13S,14R)-14-ethyl-4,7,10,12,13-pentahydroxy-3,5,7,9,11,13-hexamethyl-6-[6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-oxacyclotetradecan-2-one?
The InChIKey is HCTORUDIQPKZMV-WORYTOCUSA-N. The full InChI is InChI=1S/C31H59NO9/c1-12-23-31(10,38)27(35)19(6)25(33)17(4)15-30(9,37)28(20(7)26(34)21(8)29(36)40-23)41-24-14-22(13-18(5)39-24)32(11)16(2)3/h16-28,33-35,37-38H,12-15H2,1-11H3/t17-,18?,19+,20+,21-,22?,23-,24?,25+,26+,27-,28-,30+,31-/m1/s1.
What are the key properties of (3R,4S,5S,6R,7S,9R,10S,11S,12R,13S,14R)-14-ethyl-4,7,10,12,13-pentahydroxy-3,5,7,9,11,13-hexamethyl-6-[6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-oxacyclotetradecan-2-one?
(3R,4S,5S,6R,7S,9R,10S,11S,12R,13S,14R)-14-ethyl-4,7,10,12,13-pentahydroxy-3,5,7,9,11,13-hexamethyl-6-[6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-oxacyclotetradecan-2-one has a molecular weight of 589.81 g/mol, XLogP of 2.46, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R,7S,9R,10S,11S,12R,13S,14R)-14-ethyl-4,7,10,12,13-pentahydroxy-3,5,7,9,11,13-hexamethyl-6-[6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-oxacyclotetradecan-2-one is sourced from PubChem (CID 167376476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).