(1S,2R,3R,4S,5S,7S,9S,11S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-2-deuterio-4,9,13,16,16-pentamethyl-11-triethylsilyloxy-6-oxatetracyclo[10.3.1.03,9.05,7]hexadec-12-ene-1,2,4-triol

C32H60O6Si2 — CID 155931120

IUPAC(1S,2R,3R,4S,5S,7S,9S,11S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-2-deuterio-4,9,13,16,16-pentamethyl-11-triethylsilyloxy-6-oxatetracyclo[10.3.1.03,9.05,7]hexadec-12-ene-1,2,4-triol
SMILES[2H][C@@]1(O)[C@H]2[C@](C)(C[C@H](O[Si](CC)(CC)CC)C3=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]1(O)C3(C)C)C[C@@H]1O[C@@H]1[C@@]2(C)O
InChIInChI=1S/C32H60O6Si2/c1-14-40(15-2,16-3)38-22-17-30(10)18-23-27(36-23)31(11,34)25(30)26(33)32(35)19-21(20(4)24(22)29(32,8)9)37-39(12,13)28(5,6)7/h21-23,25-27,33-35H,14-19H2,1-13H3/t21-,22-,23-,25-,26+,27-,30+,31-,32+/m0/s1/i26D
InChIKeyPOUHWRPJUYEBSW-KXBPHNGTSA-N
MW598.00 g/mol
LogP6.55
Rot. Bonds7

About (1S,2R,3R,4S,5S,7S,9S,11S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-2-deuterio-4,9,13,16,16-pentamethyl-11-triethylsilyloxy-6-oxatetracyclo[10.3.1.03,9.05,7]hexadec-12-ene-1,2,4-triol

(1S,2R,3R,4S,5S,7S,9S,11S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-2-deuterio-4,9,13,16,16-pentamethyl-11-triethylsilyloxy-6-oxatetracyclo[10.3.1.03,9.05,7]hexadec-12-ene-1,2,4-triol (PubChem CID 155931120) has the molecular formula C32H60O6Si2 and a molecular weight of 598.00 g/mol. Its IUPAC name is (1S,2R,3R,4S,5S,7S,9S,11S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-2-deuterio-4,9,13,16,16-pentamethyl-11-triethylsilyloxy-6-oxatetracyclo[10.3.1.03,9.05,7]hexadec-12-ene-1,2,4-triol.

Molecular Properties

Compound Name(1S,2R,3R,4S,5S,7S,9S,11S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-2-deuterio-4,9,13,16,16-pentamethyl-11-triethylsilyloxy-6-oxatetracyclo[10.3.1.03,9.05,7]hexadec-12-ene-1,2,4-triol
PubChem CID155931120
Molecular FormulaC32H60O6Si2
Molecular Weight598.00 g/mol
Exact Mass597.40
IUPAC Name(1S,2R,3R,4S,5S,7S,9S,11S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-2-deuterio-4,9,13,16,16-pentamethyl-11-triethylsilyloxy-6-oxatetracyclo[10.3.1.03,9.05,7]hexadec-12-ene-1,2,4-triol
SMILES[2H][C@@]1(O)[C@H]2[C@](C)(C[C@H](O[Si](CC)(CC)CC)C3=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]1(O)C3(C)C)C[C@@H]1O[C@@H]1[C@@]2(C)O
InChIInChI=1S/C32H60O6Si2/c1-14-40(15-2,16-3)38-22-17-30(10)18-23-27(36-23)31(11,34)25(30)26(33)32(35)19-21(20(4)24(22)29(32,8)9)37-39(12,13)28(5,6)7/h21-23,25-27,33-35H,14-19H2,1-13H3/t21-,22-,23-,25-,26+,27-,30+,31-,32+/m0/s1/i26D
InChIKeyPOUHWRPJUYEBSW-KXBPHNGTSA-N
XLogP6.55
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.00
LogP ≤ 56.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2R,3R,4S,5S,7S,9S,11S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-2-deuterio-4,9,13,16,16-pentamethyl-11-triethylsilyloxy-6-oxatetracyclo[10.3.1.03,9.05,7]hexadec-12-ene-1,2,4-triol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S,5S,7S,9S,11S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-2-deuterio-4,9,13,16,16-pentamethyl-11-triethylsilyloxy-6-oxatetracyclo[10.3.1.03,9.05,7]hexadec-12-ene-1,2,4-triol?
The IUPAC name of (1S,2R,3R,4S,5S,7S,9S,11S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-2-deuterio-4,9,13,16,16-pentamethyl-11-triethylsilyloxy-6-oxatetracyclo[10.3.1.03,9.05,7]hexadec-12-ene-1,2,4-triol (CID 155931120) is (1S,2R,3R,4S,5S,7S,9S,11S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-2-deuterio-4,9,13,16,16-pentamethyl-11-triethylsilyloxy-6-oxatetracyclo[10.3.1.03,9.05,7]hexadec-12-ene-1,2,4-triol.
What is the SMILES notation for (1S,2R,3R,4S,5S,7S,9S,11S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-2-deuterio-4,9,13,16,16-pentamethyl-11-triethylsilyloxy-6-oxatetracyclo[10.3.1.03,9.05,7]hexadec-12-ene-1,2,4-triol?
The canonical SMILES for (1S,2R,3R,4S,5S,7S,9S,11S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-2-deuterio-4,9,13,16,16-pentamethyl-11-triethylsilyloxy-6-oxatetracyclo[10.3.1.03,9.05,7]hexadec-12-ene-1,2,4-triol is [2H][C@@]1(O)[C@H]2[C@](C)(C[C@H](O[Si](CC)(CC)CC)C3=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]1(O)C3(C)C)C[C@@H]1O[C@@H]1[C@@]2(C)O.
What is the InChIKey of (1S,2R,3R,4S,5S,7S,9S,11S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-2-deuterio-4,9,13,16,16-pentamethyl-11-triethylsilyloxy-6-oxatetracyclo[10.3.1.03,9.05,7]hexadec-12-ene-1,2,4-triol?
The InChIKey is POUHWRPJUYEBSW-KXBPHNGTSA-N. The full InChI is InChI=1S/C32H60O6Si2/c1-14-40(15-2,16-3)38-22-17-30(10)18-23-27(36-23)31(11,34)25(30)26(33)32(35)19-21(20(4)24(22)29(32,8)9)37-39(12,13)28(5,6)7/h21-23,25-27,33-35H,14-19H2,1-13H3/t21-,22-,23-,25-,26+,27-,30+,31-,32+/m0/s1/i26D.
What are the key properties of (1S,2R,3R,4S,5S,7S,9S,11S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-2-deuterio-4,9,13,16,16-pentamethyl-11-triethylsilyloxy-6-oxatetracyclo[10.3.1.03,9.05,7]hexadec-12-ene-1,2,4-triol?
(1S,2R,3R,4S,5S,7S,9S,11S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-2-deuterio-4,9,13,16,16-pentamethyl-11-triethylsilyloxy-6-oxatetracyclo[10.3.1.03,9.05,7]hexadec-12-ene-1,2,4-triol has a molecular weight of 598.00 g/mol, XLogP of 6.55, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S,5S,7S,9S,11S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-2-deuterio-4,9,13,16,16-pentamethyl-11-triethylsilyloxy-6-oxatetracyclo[10.3.1.03,9.05,7]hexadec-12-ene-1,2,4-triol is sourced from PubChem (CID 155931120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).