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

C29H56N2O9 — CID 70858376

IUPACcis-(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
SMILESCCC1OC(=O)C(C)C(O)C(C)[C@H](O[C@@H]2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)CNC(C)C(O)[C@@]1(C)O
InChIInChI=1S/C29H56N2O9/c1-11-21-29(8,37)24(34)19(6)30-14-15(2)13-28(7,36)25(17(4)22(32)18(5)26(35)39-21)40-27-23(33)20(31(9)10)12-16(3)38-27/h15-25,27,30,32-34,36-37H,11-14H2,1-10H3/t15?,16?,17?,18?,19?,20?,21?,22?,23?,24?,25-,27-,28?,29-/m0/s1
InChIKeyLOMZTTMTKSVHAG-VSGSRDHESA-N
MW576.77 g/mol
LogP0.63
Rot. Bonds4

About 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

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 (PubChem CID 70858376) has the molecular formula C29H56N2O9 and a molecular weight of 576.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecis-(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
PubChem CID70858376
Molecular FormulaC29H56N2O9
Molecular Weight576.77 g/mol
Exact Mass576.40
IUPAC Namecis-(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
SMILESCCC1OC(=O)C(C)C(O)C(C)[C@H](O[C@@H]2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)CNC(C)C(O)[C@@]1(C)O
InChIInChI=1S/C29H56N2O9/c1-11-21-29(8,37)24(34)19(6)30-14-15(2)13-28(7,36)25(17(4)22(32)18(5)26(35)39-21)40-27-23(33)20(31(9)10)12-16(3)38-27/h15-25,27,30,32-34,36-37H,11-14H2,1-10H3/t15?,16?,17?,18?,19?,20?,21?,22?,23?,24?,25-,27-,28?,29-/m0/s1
InChIKeyLOMZTTMTKSVHAG-VSGSRDHESA-N
XLogP0.63
TPSA161.18 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500576.77
LogP ≤ 50.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

(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,3S,4R,5R,8R,10R,11R,12S,13S,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 124835970
(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
(2R,3S,4R,5R,8R,10R,12S,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-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 171114715
(2R,3S,4R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-13-[(2R,6S)-5-ethyl-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 59021224
(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
(2S,3S,4R,5S,8R,10S,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-[(2R,4R,5R,6S)-5-[(dimethylamino)methyl]-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 23376947
11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 175690854
(3S,4S,5S,8R,10S,11R,13S)-11-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 117065597
(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,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
bis((2R,3S,4R,5R,8R,10S,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-[[(3S,4S,6R,8S)-4-(hydroxymethyl)-4,8-dimethyl-1,7-dioxaspiro[2.5]octan-6-yl]oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one);methane;molecular iodine
CID 160515612

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1OC(=O)C(C)C(O)C(C)[C@H](O[C@@H]2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)CNC(C)C(O)[C@@]1(C)O.
What is the InChIKey of 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?
The InChIKey is LOMZTTMTKSVHAG-VSGSRDHESA-N. The full InChI is InChI=1S/C29H56N2O9/c1-11-21-29(8,37)24(34)19(6)30-14-15(2)13-28(7,36)25(17(4)22(32)18(5)26(35)39-21)40-27-23(33)20(31(9)10)12-16(3)38-27/h15-25,27,30,32-34,36-37H,11-14H2,1-10H3/t15?,16?,17?,18?,19?,20?,21?,22?,23?,24?,25-,27-,28?,29-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 576.77 g/mol, XLogP of 0.63, 4 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70858376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).