(1R,2R,4S,8R,9R,10S,13R,14S,16R,18S,19S)-10-ethyl-9-hydroxy-2,4,9,13,18,19-hexamethyl-16-phenyl-2-triethylsilyloxy-7,11,15,17-tetraoxa-6-azatricyclo[12.3.1.15,8]nonadec-5-en-12-one

C34H55NO7Si — CID 135722627

IUPAC(1R,2R,4S,8R,9R,10S,13R,14S,16R,18S,19S)-10-ethyl-9-hydroxy-2,4,9,13,18,19-hexamethyl-16-phenyl-2-triethylsilyloxy-7,11,15,17-tetraoxa-6-azatricyclo[12.3.1.15,8]nonadec-5-en-12-one
SMILESCC[C@@H]1OC(=O)[C@H](C)[C@H]2O[C@@H](c3ccccc3)O[C@H]([C@H]2C)[C@](C)(O[Si](CC)(CC)CC)C[C@H](C)C2=NO[C@H]([C@H]2C)[C@]1(C)O
InChIInChI=1S/C34H55NO7Si/c1-11-26-34(10,37)30-22(6)27(35-41-30)21(5)20-33(9,42-43(12-2,13-3)14-4)29-23(7)28(24(8)31(36)38-26)39-32(40-29)25-18-16-15-17-19-25/h15-19,21-24,26,28-30,32,37H,11-14,20H2,1-10H3/t21-,22-,23-,24+,26-,28-,29+,30+,32+,33+,34+/m0/s1
InChIKeyAAHLTHDJODODPL-IZAPZANGSA-N
MW617.90 g/mol
LogP7.03
Rot. Bonds7

About (1R,2R,4S,8R,9R,10S,13R,14S,16R,18S,19S)-10-ethyl-9-hydroxy-2,4,9,13,18,19-hexamethyl-16-phenyl-2-triethylsilyloxy-7,11,15,17-tetraoxa-6-azatricyclo[12.3.1.15,8]nonadec-5-en-12-one

(1R,2R,4S,8R,9R,10S,13R,14S,16R,18S,19S)-10-ethyl-9-hydroxy-2,4,9,13,18,19-hexamethyl-16-phenyl-2-triethylsilyloxy-7,11,15,17-tetraoxa-6-azatricyclo[12.3.1.15,8]nonadec-5-en-12-one (PubChem CID 135722627) has the molecular formula C34H55NO7Si and a molecular weight of 617.90 g/mol. Its IUPAC name is (1R,2R,4S,8R,9R,10S,13R,14S,16R,18S,19S)-10-ethyl-9-hydroxy-2,4,9,13,18,19-hexamethyl-16-phenyl-2-triethylsilyloxy-7,11,15,17-tetraoxa-6-azatricyclo[12.3.1.15,8]nonadec-5-en-12-one.

Molecular Properties

Compound Name(1R,2R,4S,8R,9R,10S,13R,14S,16R,18S,19S)-10-ethyl-9-hydroxy-2,4,9,13,18,19-hexamethyl-16-phenyl-2-triethylsilyloxy-7,11,15,17-tetraoxa-6-azatricyclo[12.3.1.15,8]nonadec-5-en-12-one
PubChem CID135722627
Molecular FormulaC34H55NO7Si
Molecular Weight617.90 g/mol
Exact Mass617.37
IUPAC Name(1R,2R,4S,8R,9R,10S,13R,14S,16R,18S,19S)-10-ethyl-9-hydroxy-2,4,9,13,18,19-hexamethyl-16-phenyl-2-triethylsilyloxy-7,11,15,17-tetraoxa-6-azatricyclo[12.3.1.15,8]nonadec-5-en-12-one
SMILESCC[C@@H]1OC(=O)[C@H](C)[C@H]2O[C@@H](c3ccccc3)O[C@H]([C@H]2C)[C@](C)(O[Si](CC)(CC)CC)C[C@H](C)C2=NO[C@H]([C@H]2C)[C@]1(C)O
InChIInChI=1S/C34H55NO7Si/c1-11-26-34(10,37)30-22(6)27(35-41-30)21(5)20-33(9,42-43(12-2,13-3)14-4)29-23(7)28(24(8)31(36)38-26)39-32(40-29)25-18-16-15-17-19-25/h15-19,21-24,26,28-30,32,37H,11-14,20H2,1-10H3/t21-,22-,23-,24+,26-,28-,29+,30+,32+,33+,34+/m0/s1
InChIKeyAAHLTHDJODODPL-IZAPZANGSA-N
XLogP7.03
TPSA95.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.90
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (1R,2R,4S,8R,9R,10S,13R,14S,16R,18S,19S)-10-ethyl-9-hydroxy-2,4,9,13,18,19-hexamethyl-16-phenyl-2-triethylsilyloxy-7,11,15,17-tetraoxa-6-azatricyclo[12.3.1.15,8]nonadec-5-en-12-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2R,4R,5R,9S,10R,13R,14R,15S,19S,20R)-13-ethyl-4,14-dihydroxy-2,4,10,14,19,20-hexamethyl-7,17-diphenyl-6,8,12,16,18-pentaoxatricyclo[13.3.1.15,9]icosan-11-one
CID 101366253
(1S,2R,5R,6S,7E,10R,12S,13S,17R)-5-ethyl-2,6,10,12,15,15,17-heptamethyl-6-phenylmethoxy-4,14,16-trioxabicyclo[11.3.1]heptadec-7-ene-3,9-dione
CID 11134884
(1S,2R,5R,6R,7E,10R,12S,13R,17S)-5-ethyl-12-hydroxy-2,6,8,10,12,17-hexamethyl-15-(3-nitrophenyl)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-ene-3,9-dione
CID 122174307
(1S,2R,3R,8S,9R,10R,16R,19R)-17-benzyl-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,16,19-hexamethyl-13-methylidene-4,11,15-trioxa-17-azabicyclo[8.5.5]icosan-5-one
CID 10439854
N-[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-4,7,12,13-tetrahydroxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylbenzamide
CID 58922349
(2R,5R,6S,7R,8R,11R,13S,14R,15S)-N-benzyl-14-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,11,13,15-hexamethyl-3-oxo-4,16-dioxa-9-azabicyclo[11.2.1]hexadecane-9-carboxamide
CID 11852663
9-[4-(dimethylamino)-6-methyl-3-phenoxyoxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-(4-methoxy-4,6-dimethyl-5-phenoxyoxan-2-yl)oxy-2,6,8,10,12,15,15,17-octamethyl-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one
CID 3264284
[(3R,4S,5S,6R,7R,9R,11R,12R,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7,12-dimethoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] N-benzylcarbamate
CID 46934937
(1E,4S,5R,6R,9R,11R,12R,13R,15R,24R)-19-[(E)-3-(6-amino-2-pyridinyl)prop-2-enyl]-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-ethyl-5-hydroxy-5,9,11,13,15,24-hexamethyl-3,7,20,23-tetraoxa-17,21-diazatricyclo[11.8.2.14,16]tetracosa-1(21),16-diene-8,10,18-trione
CID 135773355
(1R,4R,5R,6S,7R,8R)-4,6,8-trimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one
CID 46210993
[(2S,3R,4S,6R)-2-[[(1E,2S,3R,4S,5R,8R,9S,10S,11R,12R,19R)-9-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]-5-ethyl-3,4-dihydroxy-2,4,8,10,12,19-hexamethyl-15-methylidene-7-oxo-6,13,17-trioxa-18-azabicyclo[10.6.2]icos-1(18)-en-11-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
CID 143094060
(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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,8R,9R,10S,13R,14S,16R,18S,19S)-10-ethyl-9-hydroxy-2,4,9,13,18,19-hexamethyl-16-phenyl-2-triethylsilyloxy-7,11,15,17-tetraoxa-6-azatricyclo[12.3.1.15,8]nonadec-5-en-12-one?
The IUPAC name of (1R,2R,4S,8R,9R,10S,13R,14S,16R,18S,19S)-10-ethyl-9-hydroxy-2,4,9,13,18,19-hexamethyl-16-phenyl-2-triethylsilyloxy-7,11,15,17-tetraoxa-6-azatricyclo[12.3.1.15,8]nonadec-5-en-12-one (CID 135722627) is (1R,2R,4S,8R,9R,10S,13R,14S,16R,18S,19S)-10-ethyl-9-hydroxy-2,4,9,13,18,19-hexamethyl-16-phenyl-2-triethylsilyloxy-7,11,15,17-tetraoxa-6-azatricyclo[12.3.1.15,8]nonadec-5-en-12-one.
What is the SMILES notation for (1R,2R,4S,8R,9R,10S,13R,14S,16R,18S,19S)-10-ethyl-9-hydroxy-2,4,9,13,18,19-hexamethyl-16-phenyl-2-triethylsilyloxy-7,11,15,17-tetraoxa-6-azatricyclo[12.3.1.15,8]nonadec-5-en-12-one?
The canonical SMILES for (1R,2R,4S,8R,9R,10S,13R,14S,16R,18S,19S)-10-ethyl-9-hydroxy-2,4,9,13,18,19-hexamethyl-16-phenyl-2-triethylsilyloxy-7,11,15,17-tetraoxa-6-azatricyclo[12.3.1.15,8]nonadec-5-en-12-one is CC[C@@H]1OC(=O)[C@H](C)[C@H]2O[C@@H](c3ccccc3)O[C@H]([C@H]2C)[C@](C)(O[Si](CC)(CC)CC)C[C@H](C)C2=NO[C@H]([C@H]2C)[C@]1(C)O.
What is the InChIKey of (1R,2R,4S,8R,9R,10S,13R,14S,16R,18S,19S)-10-ethyl-9-hydroxy-2,4,9,13,18,19-hexamethyl-16-phenyl-2-triethylsilyloxy-7,11,15,17-tetraoxa-6-azatricyclo[12.3.1.15,8]nonadec-5-en-12-one?
The InChIKey is AAHLTHDJODODPL-IZAPZANGSA-N. The full InChI is InChI=1S/C34H55NO7Si/c1-11-26-34(10,37)30-22(6)27(35-41-30)21(5)20-33(9,42-43(12-2,13-3)14-4)29-23(7)28(24(8)31(36)38-26)39-32(40-29)25-18-16-15-17-19-25/h15-19,21-24,26,28-30,32,37H,11-14,20H2,1-10H3/t21-,22-,23-,24+,26-,28-,29+,30+,32+,33+,34+/m0/s1.
What are the key properties of (1R,2R,4S,8R,9R,10S,13R,14S,16R,18S,19S)-10-ethyl-9-hydroxy-2,4,9,13,18,19-hexamethyl-16-phenyl-2-triethylsilyloxy-7,11,15,17-tetraoxa-6-azatricyclo[12.3.1.15,8]nonadec-5-en-12-one?
(1R,2R,4S,8R,9R,10S,13R,14S,16R,18S,19S)-10-ethyl-9-hydroxy-2,4,9,13,18,19-hexamethyl-16-phenyl-2-triethylsilyloxy-7,11,15,17-tetraoxa-6-azatricyclo[12.3.1.15,8]nonadec-5-en-12-one has a molecular weight of 617.90 g/mol, XLogP of 7.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,8R,9R,10S,13R,14S,16R,18S,19S)-10-ethyl-9-hydroxy-2,4,9,13,18,19-hexamethyl-16-phenyl-2-triethylsilyloxy-7,11,15,17-tetraoxa-6-azatricyclo[12.3.1.15,8]nonadec-5-en-12-one is sourced from PubChem (CID 135722627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).