(4S,5R,10R,11R,12S,14R,17R,18R,20Z)-11-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-4,8,10,12,14,16,17-heptamethyl-3,6,23-trioxa-1,16-diazatricyclo[10.6.5.04,18]tricos-20-ene-2,7,9-trione

C35H59N3O9 — CID 174067823

IUPAC(4S,5R,10R,11R,12S,14R,17R,18R,20Z)-11-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-4,8,10,12,14,16,17-heptamethyl-3,6,23-trioxa-1,16-diazatricyclo[10.6.5.04,18]tricos-20-ene-2,7,9-trione
SMILESCC[C@H]1OC(=O)C(C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)CC(N(C)C)C2O)[C@]2(C)C[C@@H](C)CN(C)[C@H](C)[C@H]3N(C/C=C\CO2)C(=O)O[C@]13C
InChIInChI=1S/C35H59N3O9/c1-12-26-35(8)29-24(6)37(11)19-20(2)18-34(7,43-16-14-13-15-38(29)33(42)47-35)30(22(4)27(39)23(5)31(41)45-26)46-32-28(40)25(36(9)10)17-21(3)44-32/h13-14,20-26,28-30,32,40H,12,15-19H2,1-11H3/b14-13-/t20-,21-,22+,23?,24-,25?,26-,28?,29-,30-,32+,34+,35-/m1/s1
InChIKeyGQLPKHKLQBARKL-SXZNHRNRSA-N
MW665.87 g/mol
LogP3.25
Rot. Bonds4

About (4S,5R,10R,11R,12S,14R,17R,18R,20Z)-11-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-4,8,10,12,14,16,17-heptamethyl-3,6,23-trioxa-1,16-diazatricyclo[10.6.5.04,18]tricos-20-ene-2,7,9-trione

(4S,5R,10R,11R,12S,14R,17R,18R,20Z)-11-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-4,8,10,12,14,16,17-heptamethyl-3,6,23-trioxa-1,16-diazatricyclo[10.6.5.04,18]tricos-20-ene-2,7,9-trione (PubChem CID 174067823) has the molecular formula C35H59N3O9 and a molecular weight of 665.87 g/mol. Its IUPAC name is (4S,5R,10R,11R,12S,14R,17R,18R,20Z)-11-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-4,8,10,12,14,16,17-heptamethyl-3,6,23-trioxa-1,16-diazatricyclo[10.6.5.04,18]tricos-20-ene-2,7,9-trione.

Molecular Properties

Compound Name(4S,5R,10R,11R,12S,14R,17R,18R,20Z)-11-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-4,8,10,12,14,16,17-heptamethyl-3,6,23-trioxa-1,16-diazatricyclo[10.6.5.04,18]tricos-20-ene-2,7,9-trione
PubChem CID174067823
Molecular FormulaC35H59N3O9
Molecular Weight665.87 g/mol
Exact Mass665.43
IUPAC Name(4S,5R,10R,11R,12S,14R,17R,18R,20Z)-11-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-4,8,10,12,14,16,17-heptamethyl-3,6,23-trioxa-1,16-diazatricyclo[10.6.5.04,18]tricos-20-ene-2,7,9-trione
SMILESCC[C@H]1OC(=O)C(C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)CC(N(C)C)C2O)[C@]2(C)C[C@@H](C)CN(C)[C@H](C)[C@H]3N(C/C=C\CO2)C(=O)O[C@]13C
InChIInChI=1S/C35H59N3O9/c1-12-26-35(8)29-24(6)37(11)19-20(2)18-34(7,43-16-14-13-15-38(29)33(42)47-35)30(22(4)27(39)23(5)31(41)45-26)46-32-28(40)25(36(9)10)17-21(3)44-32/h13-14,20-26,28-30,32,40H,12,15-19H2,1-11H3/b14-13-/t20-,21-,22+,23?,24-,25?,26-,28?,29-,30-,32+,34+,35-/m1/s1
InChIKeyGQLPKHKLQBARKL-SXZNHRNRSA-N
XLogP3.25
TPSA127.31 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.87
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4S,5R,10R,11R,12S,14R,17R,18R,20Z)-11-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-4,8,10,12,14,16,17-heptamethyl-3,6,23-trioxa-1,16-diazatricyclo[10.6.5.04,18]tricos-20-ene-2,7,9-trione with MolForge

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Related Compounds

(1S,2R,3R,8R,9R,10R,13Z,17R,20R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,17,18,20-heptamethyl-4,11,16-trioxa-18-azabicyclo[8.6.5]henicos-13-ene-5,7-dione
CID 23327609
(1R,2R,3R,8S,9R,10R,13E,16R,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,16,17,19-heptamethyl-4,11,15-trioxa-17-azabicyclo[8.5.5]icos-13-en-5-one
CID 11399436
(1R,2R,3R,8R,9R,10R,13Z,17R,20R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,17,20-hexamethyl-18-[(E)-2-phenylethenyl]-4,11,16-trioxa-18-azabicyclo[8.6.5]henicos-13-ene-5,7-dione
CID 10395148
(1S,2R,3R,8R,9R,10R,13Z,17R,20R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,17,20-hexamethyl-18-[(E)-2-phenylethenyl]-4,11,16-trioxa-18-azabicyclo[8.6.5]henicos-13-ene-5,7-dione
CID 20786758
(1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-acetyl-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 163584716
2-ethyl-3,4,10-trihydroxy-11-[3-hydroxy-6-methyl-4-[methyl(oxiran-2-ylmethyl)amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecane-13,15-dione
CID 87206089
(1R,2R,3R,6R,8R,9R,10R,16S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,13,16,18,19-octamethyl-4,11,15-trioxa-18-azabicyclo[8.5.5]icosane-5,7-dione
CID 11490656
(1R,2S,5R,7S,8S,11S,13R,14R)-15-(azetidin-3-yl)-8-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 71048125
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
(1S,2R,3R,8R,9R,10R,16R,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,17,19-heptamethyl-13-(quinolin-3-ylmethylidene)-4,11,15-trioxa-17-azabicyclo[8.5.5]icosane-5,7-dione
CID 15966384
(1R,2S,3R,6R,8R,9R,10R,16R,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18,19-heptamethyl-4,11-dioxa-18-azabicyclo[8.5.5]icosane-5,7,13-trione
CID 71000779

Frequently Asked Questions

What is the IUPAC name of (4S,5R,10R,11R,12S,14R,17R,18R,20Z)-11-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-4,8,10,12,14,16,17-heptamethyl-3,6,23-trioxa-1,16-diazatricyclo[10.6.5.04,18]tricos-20-ene-2,7,9-trione?
The IUPAC name of (4S,5R,10R,11R,12S,14R,17R,18R,20Z)-11-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-4,8,10,12,14,16,17-heptamethyl-3,6,23-trioxa-1,16-diazatricyclo[10.6.5.04,18]tricos-20-ene-2,7,9-trione (CID 174067823) is (4S,5R,10R,11R,12S,14R,17R,18R,20Z)-11-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-4,8,10,12,14,16,17-heptamethyl-3,6,23-trioxa-1,16-diazatricyclo[10.6.5.04,18]tricos-20-ene-2,7,9-trione.
What is the SMILES notation for (4S,5R,10R,11R,12S,14R,17R,18R,20Z)-11-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-4,8,10,12,14,16,17-heptamethyl-3,6,23-trioxa-1,16-diazatricyclo[10.6.5.04,18]tricos-20-ene-2,7,9-trione?
The canonical SMILES for (4S,5R,10R,11R,12S,14R,17R,18R,20Z)-11-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-4,8,10,12,14,16,17-heptamethyl-3,6,23-trioxa-1,16-diazatricyclo[10.6.5.04,18]tricos-20-ene-2,7,9-trione is CC[C@H]1OC(=O)C(C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)CC(N(C)C)C2O)[C@]2(C)C[C@@H](C)CN(C)[C@H](C)[C@H]3N(C/C=C\CO2)C(=O)O[C@]13C.
What is the InChIKey of (4S,5R,10R,11R,12S,14R,17R,18R,20Z)-11-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-4,8,10,12,14,16,17-heptamethyl-3,6,23-trioxa-1,16-diazatricyclo[10.6.5.04,18]tricos-20-ene-2,7,9-trione?
The InChIKey is GQLPKHKLQBARKL-SXZNHRNRSA-N. The full InChI is InChI=1S/C35H59N3O9/c1-12-26-35(8)29-24(6)37(11)19-20(2)18-34(7,43-16-14-13-15-38(29)33(42)47-35)30(22(4)27(39)23(5)31(41)45-26)46-32-28(40)25(36(9)10)17-21(3)44-32/h13-14,20-26,28-30,32,40H,12,15-19H2,1-11H3/b14-13-/t20-,21-,22+,23?,24-,25?,26-,28?,29-,30-,32+,34+,35-/m1/s1.
What are the key properties of (4S,5R,10R,11R,12S,14R,17R,18R,20Z)-11-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-4,8,10,12,14,16,17-heptamethyl-3,6,23-trioxa-1,16-diazatricyclo[10.6.5.04,18]tricos-20-ene-2,7,9-trione?
(4S,5R,10R,11R,12S,14R,17R,18R,20Z)-11-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-4,8,10,12,14,16,17-heptamethyl-3,6,23-trioxa-1,16-diazatricyclo[10.6.5.04,18]tricos-20-ene-2,7,9-trione has a molecular weight of 665.87 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,10R,11R,12S,14R,17R,18R,20Z)-11-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-4,8,10,12,14,16,17-heptamethyl-3,6,23-trioxa-1,16-diazatricyclo[10.6.5.04,18]tricos-20-ene-2,7,9-trione is sourced from PubChem (CID 174067823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).