(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

C32H62N2O8 — CID 159087979

IUPAC(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
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2CC(N(C)CC)[C@H](C)C(C)O2)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C32H62N2O8/c1-13-25-32(10,39)29(36)22(7)34(12)17-18(3)16-31(9,38)28(35)20(5)27(21(6)30(37)41-25)42-26-15-24(33(11)14-2)19(4)23(8)40-26/h18-29,35-36,38-39H,13-17H2,1-12H3/t18-,19-,20+,21-,22-,23?,24?,25-,26+,27+,28-,29-,31-,32-/m1/s1
InChIKeyWSEPOHCUCMHALQ-JINFJYDWSA-N
MW602.85 g/mol
LogP2.64
Rot. Bonds5

About (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

(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 (PubChem CID 159087979) has the molecular formula C32H62N2O8 and a molecular weight of 602.85 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159087979
Molecular FormulaC32H62N2O8
Molecular Weight602.85 g/mol
Exact Mass602.45
IUPAC Name(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
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2CC(N(C)CC)[C@H](C)C(C)O2)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C32H62N2O8/c1-13-25-32(10,39)29(36)22(7)34(12)17-18(3)16-31(9,38)28(35)20(5)27(21(6)30(37)41-25)42-26-15-24(33(11)14-2)19(4)23(8)40-26/h18-29,35-36,38-39H,13-17H2,1-12H3/t18-,19-,20+,21-,22-,23?,24?,25-,26+,27+,28-,29-,31-,32-/m1/s1
InChIKeyWSEPOHCUCMHALQ-JINFJYDWSA-N
XLogP2.64
TPSA132.16 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.85
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Related Compounds

(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,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,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
(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
(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-(methylamino)oxan-2-yl]oxy-1-oxa-6-azacyclopentadecan-15-one
CID 167376471
(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,4S,5R,8R,10R,11R,12S,13R,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-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 131887698
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,4R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4S,5S)-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 71066582
(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
(3S,4R,5R,10R,14R)-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-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 11969951
(2S,3S,4R,5S,8S,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-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 22869773
(2R,3S,4S,5S,8R,10S,11R,12S,13S,14S)-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-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 159644380

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2CC(N(C)CC)[C@H](C)C(C)O2)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O.
What is the InChIKey of (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?
The InChIKey is WSEPOHCUCMHALQ-JINFJYDWSA-N. The full InChI is InChI=1S/C32H62N2O8/c1-13-25-32(10,39)29(36)22(7)34(12)17-18(3)16-31(9,38)28(35)20(5)27(21(6)30(37)41-25)42-26-15-24(33(11)14-2)19(4)23(8)40-26/h18-29,35-36,38-39H,13-17H2,1-12H3/t18-,19-,20+,21-,22-,23?,24?,25-,26+,27+,28-,29-,31-,32-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 602.85 g/mol, XLogP of 2.64, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159087979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).