(2R,3S,4R,5R,8R,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-[[(5S,6R,8R,10S)-6-methoxy-2,6,10-trimethyl-3-propyl-1,9-dioxa-3-azaspiro[4.5]decan-8-yl]oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one

C43H81N3O12 — CID 91118130

IUPAC(2R,3S,4R,5R,8R,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-[[(5S,6R,8R,10S)-6-methoxy-2,6,10-trimethyl-3-propyl-1,9-dioxa-3-azaspiro[4.5]decan-8-yl]oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
SMILESCCCN1C[C@]2(OC1C)[C@H](C)O[C@@H](O[C@H]1[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)C(C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)C[C@@]2(C)OC
InChIInChI=1S/C43H81N3O12/c1-16-18-46-23-43(58-30(46)9)29(8)54-33(21-41(43,11)52-15)56-35-26(5)37(57-39-34(47)31(45(13)14)19-25(4)53-39)40(10,50)20-24(3)22-44-28(7)36(48)42(12,51)32(17-2)55-38(49)27(35)6/h24-37,39,44,47-48,50-51H,16-23H2,1-15H3/t24-,25-,26+,27-,28-,29+,30?,31+,32-,33+,34-,35+,36-,37-,39+,40?,41-,42-,43+/m1/s1
InChIKeyOASXPDFMPWHXIH-VMTKCBCJSA-N
MW832.13 g/mol
LogP3.02
Rot. Bonds9

About (2R,3S,4R,5R,8R,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-[[(5S,6R,8R,10S)-6-methoxy-2,6,10-trimethyl-3-propyl-1,9-dioxa-3-azaspiro[4.5]decan-8-yl]oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one

(2R,3S,4R,5R,8R,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-[[(5S,6R,8R,10S)-6-methoxy-2,6,10-trimethyl-3-propyl-1,9-dioxa-3-azaspiro[4.5]decan-8-yl]oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 91118130) has the molecular formula C43H81N3O12 and a molecular weight of 832.13 g/mol. Its IUPAC name is (2R,3S,4R,5R,8R,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-[[(5S,6R,8R,10S)-6-methoxy-2,6,10-trimethyl-3-propyl-1,9-dioxa-3-azaspiro[4.5]decan-8-yl]oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one.

Molecular Properties

Compound Name(2R,3S,4R,5R,8R,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-[[(5S,6R,8R,10S)-6-methoxy-2,6,10-trimethyl-3-propyl-1,9-dioxa-3-azaspiro[4.5]decan-8-yl]oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
PubChem CID91118130
Molecular FormulaC43H81N3O12
Molecular Weight832.13 g/mol
Exact Mass831.58
IUPAC Name(2R,3S,4R,5R,8R,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-[[(5S,6R,8R,10S)-6-methoxy-2,6,10-trimethyl-3-propyl-1,9-dioxa-3-azaspiro[4.5]decan-8-yl]oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
SMILESCCCN1C[C@]2(OC1C)[C@H](C)O[C@@H](O[C@H]1[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)C(C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)C[C@@]2(C)OC
InChIInChI=1S/C43H81N3O12/c1-16-18-46-23-43(58-30(46)9)29(8)54-33(21-41(43,11)52-15)56-35-26(5)37(57-39-34(47)31(45(13)14)19-25(4)53-39)40(10,50)20-24(3)22-44-28(7)36(48)42(12,51)32(17-2)55-38(49)27(35)6/h24-37,39,44,47-48,50-51H,16-23H2,1-15H3/t24-,25-,26+,27-,28-,29+,30?,31+,32-,33+,34-,35+,36-,37-,39+,40?,41-,42-,43+/m1/s1
InChIKeyOASXPDFMPWHXIH-VMTKCBCJSA-N
XLogP3.02
TPSA181.11 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.13
LogP ≤ 53.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze (2R,3S,4R,5R,8R,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-[[(5S,6R,8R,10S)-6-methoxy-2,6,10-trimethyl-3-propyl-1,9-dioxa-3-azaspiro[4.5]decan-8-yl]oxy]-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,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-[[(5S,6R,8R,10S)-6-methoxy-2,6,10-trimethyl-3-propyl-1,9-dioxa-3-azaspiro[4.5]decan-8-yl]oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 59037905
(2R,3S,4R,5R,8R,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-[[(5S,6R,8R,10S)-6-methoxy-6,10-dimethyl-3-propyl-1,9-dioxa-3-azaspiro[4.5]decan-8-yl]oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 90939520
(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
(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,4R,5S,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-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 23375849
(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-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 122405298
(3S,4R,5R,8R,10S,11R)-11-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 59915349
(2S,3R,4R,5S,8S,10S,11S,12S,13R,14R)-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 172641069
11-[4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(4-methoxy-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;vanadium
CID 161231791
(2R,3S,4R,5R,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-[[(5S,6R,10S)-6-methoxy-2,6,10-trimethyl-1,9-dioxa-3-azaspiro[4.5]decan-8-yl]oxy]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 54299311
(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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,8R,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-[[(5S,6R,8R,10S)-6-methoxy-2,6,10-trimethyl-3-propyl-1,9-dioxa-3-azaspiro[4.5]decan-8-yl]oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one?
The IUPAC name of (2R,3S,4R,5R,8R,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-[[(5S,6R,8R,10S)-6-methoxy-2,6,10-trimethyl-3-propyl-1,9-dioxa-3-azaspiro[4.5]decan-8-yl]oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one (CID 91118130) is (2R,3S,4R,5R,8R,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-[[(5S,6R,8R,10S)-6-methoxy-2,6,10-trimethyl-3-propyl-1,9-dioxa-3-azaspiro[4.5]decan-8-yl]oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one.
What is the SMILES notation for (2R,3S,4R,5R,8R,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-[[(5S,6R,8R,10S)-6-methoxy-2,6,10-trimethyl-3-propyl-1,9-dioxa-3-azaspiro[4.5]decan-8-yl]oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one?
The canonical SMILES for (2R,3S,4R,5R,8R,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-[[(5S,6R,8R,10S)-6-methoxy-2,6,10-trimethyl-3-propyl-1,9-dioxa-3-azaspiro[4.5]decan-8-yl]oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one is CCCN1C[C@]2(OC1C)[C@H](C)O[C@@H](O[C@H]1[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)C(C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)C[C@@]2(C)OC.
What is the InChIKey of (2R,3S,4R,5R,8R,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-[[(5S,6R,8R,10S)-6-methoxy-2,6,10-trimethyl-3-propyl-1,9-dioxa-3-azaspiro[4.5]decan-8-yl]oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one?
The InChIKey is OASXPDFMPWHXIH-VMTKCBCJSA-N. The full InChI is InChI=1S/C43H81N3O12/c1-16-18-46-23-43(58-30(46)9)29(8)54-33(21-41(43,11)52-15)56-35-26(5)37(57-39-34(47)31(45(13)14)19-25(4)53-39)40(10,50)20-24(3)22-44-28(7)36(48)42(12,51)32(17-2)55-38(49)27(35)6/h24-37,39,44,47-48,50-51H,16-23H2,1-15H3/t24-,25-,26+,27-,28-,29+,30?,31+,32-,33+,34-,35+,36-,37-,39+,40?,41-,42-,43+/m1/s1.
What are the key properties of (2R,3S,4R,5R,8R,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-[[(5S,6R,8R,10S)-6-methoxy-2,6,10-trimethyl-3-propyl-1,9-dioxa-3-azaspiro[4.5]decan-8-yl]oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one?
(2R,3S,4R,5R,8R,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-[[(5S,6R,8R,10S)-6-methoxy-2,6,10-trimethyl-3-propyl-1,9-dioxa-3-azaspiro[4.5]decan-8-yl]oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 832.13 g/mol, XLogP of 3.02, 9 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,8R,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-[[(5S,6R,8R,10S)-6-methoxy-2,6,10-trimethyl-3-propyl-1,9-dioxa-3-azaspiro[4.5]decan-8-yl]oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 91118130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).