(2R,3S,4R,5S,8R,10R,11R,12R,13S,14R)-13-[(2S,5S)-4-(dimethylamino)-5,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10,11-tetrahydroxy-3,5,7,8,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one

C31H60N2O8 — CID 157445582

IUPAC(2R,3S,4R,5S,8R,10R,11R,12R,13S,14R)-13-[(2S,5S)-4-(dimethylamino)-5,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10,11-tetrahydroxy-3,5,7,8,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2CC(N(C)C)[C@H](C)C(C)O2)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)N(C)C[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C31H60N2O8/c1-13-24-31(9,38)27(34)17(2)16-33(12)18(3)15-30(8,37)28(35)20(5)26(21(6)29(36)40-24)41-25-14-23(32(10)11)19(4)22(7)39-25/h17-28,34-35,37-38H,13-16H2,1-12H3/t17-,18+,19+,20-,21+,22?,23?,24+,25-,26-,27+,28+,30+,31+/m0/s1
InChIKeyDQFAGUOSMBUDBY-GPOPXKONSA-N
MW588.83 g/mol
LogP2.25
Rot. Bonds4

About (2R,3S,4R,5S,8R,10R,11R,12R,13S,14R)-13-[(2S,5S)-4-(dimethylamino)-5,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10,11-tetrahydroxy-3,5,7,8,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one

(2R,3S,4R,5S,8R,10R,11R,12R,13S,14R)-13-[(2S,5S)-4-(dimethylamino)-5,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10,11-tetrahydroxy-3,5,7,8,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one (PubChem CID 157445582) has the molecular formula C31H60N2O8 and a molecular weight of 588.83 g/mol. Its IUPAC name is (2R,3S,4R,5S,8R,10R,11R,12R,13S,14R)-13-[(2S,5S)-4-(dimethylamino)-5,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10,11-tetrahydroxy-3,5,7,8,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one.

Molecular Properties

Compound Name(2R,3S,4R,5S,8R,10R,11R,12R,13S,14R)-13-[(2S,5S)-4-(dimethylamino)-5,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10,11-tetrahydroxy-3,5,7,8,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one
PubChem CID157445582
Molecular FormulaC31H60N2O8
Molecular Weight588.83 g/mol
Exact Mass588.43
IUPAC Name(2R,3S,4R,5S,8R,10R,11R,12R,13S,14R)-13-[(2S,5S)-4-(dimethylamino)-5,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10,11-tetrahydroxy-3,5,7,8,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2CC(N(C)C)[C@H](C)C(C)O2)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)N(C)C[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C31H60N2O8/c1-13-24-31(9,38)27(34)17(2)16-33(12)18(3)15-30(8,37)28(35)20(5)26(21(6)29(36)40-24)41-25-14-23(32(10)11)19(4)22(7)39-25/h17-28,34-35,37-38H,13-16H2,1-12H3/t17-,18+,19+,20-,21+,22?,23?,24+,25-,26-,27+,28+,30+,31+/m0/s1
InChIKeyDQFAGUOSMBUDBY-GPOPXKONSA-N
XLogP2.25
TPSA132.16 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.83
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2R,3S,4R,5S,8R,10R,11R,12R,13S,14R)-13-[(2S,5S)-4-(dimethylamino)-5,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10,11-tetrahydroxy-3,5,7,8,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one with MolForge

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Related Compounds

(2R,3S,4R,5R,8R,10R,11R,12R,13S,14R)-2-ethyl-13-[(2S,5S)-4-[ethyl(methyl)amino]-5,6-dimethyloxan-2-yl]oxy-3,4,10,11-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 159087979
(2R,3S,4R,5R,8R,10R,11R,12R,13S,14R)-13-[(2S,5S)-4-(diethylamino)-5,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10,11-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 157445583
(2R,3S,4R,5S,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,8,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one
CID 73355848
(2R,3S,4R,5R,8R,10R,11R,12R,13S,14R)-13-[(2S,5S)-4-amino-5,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10,11-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one;(2R,3S,4R,5R,8R,10R,11R,12R,13S,14R)-13-[4-(dimethylamino)-5,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10,11-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one;(2R,3R,4S,5R,8R,10R,11R,12R,13S,14R)-13-[4-(dimethylamino)-5,6-dimethyloxan-2-yl]oxy-2-ethyl-4,10,11-trihydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one;(2R,3S,4R,5R,8R,10R,11R,12R,13S,14R)-13-[(2S,5S)-5,6-dimethyl-4-(methylamino)oxan-2-yl]oxy-2-ethyl-3,4,10,11-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one;(2R,3S,4R,5R,8R,10R,11R,12R,13S,14R)-2-ethyl-13-[(2S,5S)-4-[ethyl(methyl)amino]-5,6-dimethyloxan-2-yl]oxy-3,4,10,11-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 160923730
(2R,3S,4R,5S,8R,10R,11R,12S,13S,14R)-13-[(2R,4R,5S,6R)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-4,10-dihydroxy-3-methoxy-3,5,7,8,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one
CID 73345298
(2R,3S,4R,5S,8R,10R,11R,12S,13S,14R)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-11-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-7-propyl-1-oxa-7-azacyclopentadecan-15-one
CID 66554784
(2R,3S,4R,5S,8R,10R,11R,12R,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-7-propyl-1-oxa-7-azacyclopentadecan-15-one
CID 131848295
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-13-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 163197573
(3R,4S,5R,6R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-3,5,6,7,9,11,13-heptamethyl-4-[(2S,4S,5R,6S)-4,5,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione
CID 145467526
(2R,3S,4R,5R,8R,10R,11R,12R,13S,14R)-13-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,11-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one;(3R,4S,5R,6R,7R,9R,11S,12R,13R,14R)-4-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-6,7,10,12-tetrahydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one;(2R,3R,4S,5R,8R,10R,11R,12R,13S,14R)-13-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-4,10,11-trihydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one;(3R,4S,5R,6R,7R,9R,11R,12S,13R,14R)-4-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-6,7,12-trihydroxy-3,5,7,9,11,13,14-heptamethyl-oxacyclotetradecane-2,10-dione;(3R,4S,5R,6R,7R,9R,11R,12S,13R)-4-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-6,7,12-trihydroxy-14-(1-hydroxyethyl)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 159041698
(2R,3S,4R,5R,8R,10R,12S,14R)-11-[4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-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-1-oxa-6-azacyclopentadecan-15-one
CID 84819053
(2R,3S,4R,5S,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-7-prop-2-enyl-1-oxa-7-azacyclopentadecan-15-one
CID 10462917

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S,8R,10R,11R,12R,13S,14R)-13-[(2S,5S)-4-(dimethylamino)-5,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10,11-tetrahydroxy-3,5,7,8,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one?
The IUPAC name of (2R,3S,4R,5S,8R,10R,11R,12R,13S,14R)-13-[(2S,5S)-4-(dimethylamino)-5,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10,11-tetrahydroxy-3,5,7,8,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one (CID 157445582) is (2R,3S,4R,5S,8R,10R,11R,12R,13S,14R)-13-[(2S,5S)-4-(dimethylamino)-5,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10,11-tetrahydroxy-3,5,7,8,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one.
What is the SMILES notation for (2R,3S,4R,5S,8R,10R,11R,12R,13S,14R)-13-[(2S,5S)-4-(dimethylamino)-5,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10,11-tetrahydroxy-3,5,7,8,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one?
The canonical SMILES for (2R,3S,4R,5S,8R,10R,11R,12R,13S,14R)-13-[(2S,5S)-4-(dimethylamino)-5,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10,11-tetrahydroxy-3,5,7,8,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2CC(N(C)C)[C@H](C)C(C)O2)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)N(C)C[C@H](C)[C@@H](O)[C@]1(C)O.
What is the InChIKey of (2R,3S,4R,5S,8R,10R,11R,12R,13S,14R)-13-[(2S,5S)-4-(dimethylamino)-5,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10,11-tetrahydroxy-3,5,7,8,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one?
The InChIKey is DQFAGUOSMBUDBY-GPOPXKONSA-N. The full InChI is InChI=1S/C31H60N2O8/c1-13-24-31(9,38)27(34)17(2)16-33(12)18(3)15-30(8,37)28(35)20(5)26(21(6)29(36)40-24)41-25-14-23(32(10)11)19(4)22(7)39-25/h17-28,34-35,37-38H,13-16H2,1-12H3/t17-,18+,19+,20-,21+,22?,23?,24+,25-,26-,27+,28+,30+,31+/m0/s1.
What are the key properties of (2R,3S,4R,5S,8R,10R,11R,12R,13S,14R)-13-[(2S,5S)-4-(dimethylamino)-5,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10,11-tetrahydroxy-3,5,7,8,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one?
(2R,3S,4R,5S,8R,10R,11R,12R,13S,14R)-13-[(2S,5S)-4-(dimethylamino)-5,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10,11-tetrahydroxy-3,5,7,8,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one has a molecular weight of 588.83 g/mol, XLogP of 2.25, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S,8R,10R,11R,12R,13S,14R)-13-[(2S,5S)-4-(dimethylamino)-5,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10,11-tetrahydroxy-3,5,7,8,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one is sourced from PubChem (CID 157445582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).