(2R,8R,10R,11R,12S)-11-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-5,8,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one

C28H54N2O7 — CID 142182626

IUPAC(2R,8R,10R,11R,12S)-11-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-5,8,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one
SMILESCC[C@H]1OC(=O)C(C)C[C@H](C)[C@@H](OC2CC(N(C)C)CC(C)O2)[C@](C)(O)C[C@@H](C)CNC(C)C(O)C1O
InChIInChI=1S/C28H54N2O7/c1-10-22-25(32)24(31)20(6)29-15-16(2)14-28(7,34)26(17(3)11-18(4)27(33)36-22)37-23-13-21(30(8)9)12-19(5)35-23/h16-26,29,31-32,34H,10-15H2,1-9H3/t16-,17+,18?,19?,20?,21?,22-,23?,24?,25?,26-,28-/m1/s1
InChIKeyBSFPALDMQMCUKI-ABAYNIQGSA-N
MW530.75 g/mol
LogP2.30
Rot. Bonds4

About (2R,8R,10R,11R,12S)-11-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-5,8,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one

(2R,8R,10R,11R,12S)-11-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-5,8,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 142182626) has the molecular formula C28H54N2O7 and a molecular weight of 530.75 g/mol. Its IUPAC name is (2R,8R,10R,11R,12S)-11-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-5,8,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one.

Molecular Properties

Compound Name(2R,8R,10R,11R,12S)-11-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-5,8,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one
PubChem CID142182626
Molecular FormulaC28H54N2O7
Molecular Weight530.75 g/mol
Exact Mass530.39
IUPAC Name(2R,8R,10R,11R,12S)-11-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-5,8,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one
SMILESCC[C@H]1OC(=O)C(C)C[C@H](C)[C@@H](OC2CC(N(C)C)CC(C)O2)[C@](C)(O)C[C@@H](C)CNC(C)C(O)C1O
InChIInChI=1S/C28H54N2O7/c1-10-22-25(32)24(31)20(6)29-15-16(2)14-28(7,34)26(17(3)11-18(4)27(33)36-22)37-23-13-21(30(8)9)12-19(5)35-23/h16-26,29,31-32,34H,10-15H2,1-9H3/t16-,17+,18?,19?,20?,21?,22-,23?,24?,25?,26-,28-/m1/s1
InChIKeyBSFPALDMQMCUKI-ABAYNIQGSA-N
XLogP2.30
TPSA120.72 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.75
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2R,8R,10R,11R,12S)-11-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-5,8,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one with MolForge

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Launch Full Analysis

Related Compounds

(2R,8R,10R,11R,12S)-11-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-5,8,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one;ethane;1-ethoxy-3-methoxypropane-1,3-diol;N-methylpropan-1-amine
CID 142182625
cis-(3R,11S)-11-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 70858376
(2R,3S,4R,5R,8R,11R,12S,13S,14R)-11-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 90836055
(2R,8R,10R,12R,13S)-2-ethyl-3,4,10-trihydroxy-13-[(4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5,8,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 134365426
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-3,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 147863022
(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
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,5S,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 134843283
(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
(2R,4R,8R,10R,11R,12S,13S,14R)-11-[(2S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-13-[(2S)-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,6,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one;ethane
CID 142209721
(2S,3S,4S,5S,10R,11R,12R,13R,14R)-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(5-hydroxy-4-methoxy-6-methyl-3,6-dihydro-2H-pyran-2-yl)oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 70946277
(2R,4R,8R,10R,11R,12S,13S,14R)-11-[(2S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-13-[(2S)-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,6,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 142209722
(2S,3S,4S,5R,8S,10R,11S,12S,13R,14R)-11-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 124762130

Frequently Asked Questions

What is the IUPAC name of (2R,8R,10R,11R,12S)-11-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-5,8,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one?
The IUPAC name of (2R,8R,10R,11R,12S)-11-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-5,8,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one (CID 142182626) is (2R,8R,10R,11R,12S)-11-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-5,8,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one.
What is the SMILES notation for (2R,8R,10R,11R,12S)-11-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-5,8,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one?
The canonical SMILES for (2R,8R,10R,11R,12S)-11-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-5,8,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one is CC[C@H]1OC(=O)C(C)C[C@H](C)[C@@H](OC2CC(N(C)C)CC(C)O2)[C@](C)(O)C[C@@H](C)CNC(C)C(O)C1O.
What is the InChIKey of (2R,8R,10R,11R,12S)-11-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-5,8,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one?
The InChIKey is BSFPALDMQMCUKI-ABAYNIQGSA-N. The full InChI is InChI=1S/C28H54N2O7/c1-10-22-25(32)24(31)20(6)29-15-16(2)14-28(7,34)26(17(3)11-18(4)27(33)36-22)37-23-13-21(30(8)9)12-19(5)35-23/h16-26,29,31-32,34H,10-15H2,1-9H3/t16-,17+,18?,19?,20?,21?,22-,23?,24?,25?,26-,28-/m1/s1.
What are the key properties of (2R,8R,10R,11R,12S)-11-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-5,8,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one?
(2R,8R,10R,11R,12S)-11-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-5,8,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 530.75 g/mol, XLogP of 2.30, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,8R,10R,11R,12S)-11-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-5,8,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 142182626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).