(3S,4R,6R,7R,9R)-10-[tert-butyl(diphenyl)silyl]oxy-6-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,5,7,9-tetramethyldec-1-ene-4,7-diol;carbon dioxide;(2R,4R,5R,7R)-5-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2,4,6-trimethylnonane-1,4,7-triol

C59H102N2O12Si — CID 160509364

IUPAC(3S,4R,6R,7R,9R)-10-[tert-butyl(diphenyl)silyl]oxy-6-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,5,7,9-tetramethyldec-1-ene-4,7-diol;carbon dioxide;(2R,4R,5R,7R)-5-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2,4,6-trimethylnonane-1,4,7-triol
SMILESC=C[C@H](C)[C@@H](O)C(C)[C@@H](OC1C[C@@H](N(C)C)C[C@@H](C)O1)[C@](C)(O)C[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.CC[C@@H](O)C(C)[C@@H](OC1C[C@@H](N(C)C)C[C@@H](C)O1)[C@](C)(O)C[C@@H](C)CO.O=C=O
InChIInChI=1S/C38H61NO5Si.C20H41NO5.CO2/c1-12-28(3)35(40)30(5)36(44-34-24-31(39(10)11)23-29(4)43-34)38(9,41)25-27(2)26-42-45(37(6,7)8,32-19-15-13-16-20-32)33-21-17-14-18-22-33;1-8-17(23)15(4)19(20(5,24)11-13(2)12-22)26-18-10-16(21(6)7)9-14(3)25-18;2-1-3/h12-22,27-31,34-36,40-41H,1,23-26H2,2-11H3;13-19,22-24H,8-12H2,1-7H3;/t27-,28+,29-,30?,31+,34?,35-,36-,38-;13-,14-,15?,16+,17-,18?,19-,20-;/m11./s1
InChIKeyQSVLJZRLBQNMKG-OZVJGQJOSA-N
MW1059.55 g/mol
LogP7.42
Rot. Bonds25

About (3S,4R,6R,7R,9R)-10-[tert-butyl(diphenyl)silyl]oxy-6-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,5,7,9-tetramethyldec-1-ene-4,7-diol;carbon dioxide;(2R,4R,5R,7R)-5-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2,4,6-trimethylnonane-1,4,7-triol

(3S,4R,6R,7R,9R)-10-[tert-butyl(diphenyl)silyl]oxy-6-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,5,7,9-tetramethyldec-1-ene-4,7-diol;carbon dioxide;(2R,4R,5R,7R)-5-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2,4,6-trimethylnonane-1,4,7-triol (PubChem CID 160509364) has the molecular formula C59H102N2O12Si and a molecular weight of 1059.55 g/mol. Its IUPAC name is (3S,4R,6R,7R,9R)-10-[tert-butyl(diphenyl)silyl]oxy-6-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,5,7,9-tetramethyldec-1-ene-4,7-diol;carbon dioxide;(2R,4R,5R,7R)-5-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2,4,6-trimethylnonane-1,4,7-triol.

Molecular Properties

Compound Name(3S,4R,6R,7R,9R)-10-[tert-butyl(diphenyl)silyl]oxy-6-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,5,7,9-tetramethyldec-1-ene-4,7-diol;carbon dioxide;(2R,4R,5R,7R)-5-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2,4,6-trimethylnonane-1,4,7-triol
PubChem CID160509364
Molecular FormulaC59H102N2O12Si
Molecular Weight1059.55 g/mol
Exact Mass1058.72
IUPAC Name(3S,4R,6R,7R,9R)-10-[tert-butyl(diphenyl)silyl]oxy-6-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,5,7,9-tetramethyldec-1-ene-4,7-diol;carbon dioxide;(2R,4R,5R,7R)-5-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2,4,6-trimethylnonane-1,4,7-triol
SMILESC=C[C@H](C)[C@@H](O)C(C)[C@@H](OC1C[C@@H](N(C)C)C[C@@H](C)O1)[C@](C)(O)C[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.CC[C@@H](O)C(C)[C@@H](OC1C[C@@H](N(C)C)C[C@@H](C)O1)[C@](C)(O)C[C@@H](C)CO.O=C=O
InChIInChI=1S/C38H61NO5Si.C20H41NO5.CO2/c1-12-28(3)35(40)30(5)36(44-34-24-31(39(10)11)23-29(4)43-34)38(9,41)25-27(2)26-42-45(37(6,7)8,32-19-15-13-16-20-32)33-21-17-14-18-22-33;1-8-17(23)15(4)19(20(5,24)11-13(2)12-22)26-18-10-16(21(6)7)9-14(3)25-18;2-1-3/h12-22,27-31,34-36,40-41H,1,23-26H2,2-11H3;13-19,22-24H,8-12H2,1-7H3;/t27-,28+,29-,30?,31+,34?,35-,36-,38-;13-,14-,15?,16+,17-,18?,19-,20-;/m11./s1
InChIKeyQSVLJZRLBQNMKG-OZVJGQJOSA-N
XLogP7.42
TPSA187.92 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001059.55
LogP ≤ 57.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (3S,4R,6R,7R,9R)-10-[tert-butyl(diphenyl)silyl]oxy-6-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,5,7,9-tetramethyldec-1-ene-4,7-diol;carbon dioxide;(2R,4R,5R,7R)-5-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2,4,6-trimethylnonane-1,4,7-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 (3S,4R,6R,7R,9R)-10-[tert-butyl(diphenyl)silyl]oxy-6-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,5,7,9-tetramethyldec-1-ene-4,7-diol;carbon dioxide;(2R,4R,5R,7R)-5-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2,4,6-trimethylnonane-1,4,7-triol?
The IUPAC name of (3S,4R,6R,7R,9R)-10-[tert-butyl(diphenyl)silyl]oxy-6-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,5,7,9-tetramethyldec-1-ene-4,7-diol;carbon dioxide;(2R,4R,5R,7R)-5-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2,4,6-trimethylnonane-1,4,7-triol (CID 160509364) is (3S,4R,6R,7R,9R)-10-[tert-butyl(diphenyl)silyl]oxy-6-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,5,7,9-tetramethyldec-1-ene-4,7-diol;carbon dioxide;(2R,4R,5R,7R)-5-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2,4,6-trimethylnonane-1,4,7-triol.
What is the SMILES notation for (3S,4R,6R,7R,9R)-10-[tert-butyl(diphenyl)silyl]oxy-6-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,5,7,9-tetramethyldec-1-ene-4,7-diol;carbon dioxide;(2R,4R,5R,7R)-5-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2,4,6-trimethylnonane-1,4,7-triol?
The canonical SMILES for (3S,4R,6R,7R,9R)-10-[tert-butyl(diphenyl)silyl]oxy-6-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,5,7,9-tetramethyldec-1-ene-4,7-diol;carbon dioxide;(2R,4R,5R,7R)-5-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2,4,6-trimethylnonane-1,4,7-triol is C=C[C@H](C)[C@@H](O)C(C)[C@@H](OC1C[C@@H](N(C)C)C[C@@H](C)O1)[C@](C)(O)C[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.CC[C@@H](O)C(C)[C@@H](OC1C[C@@H](N(C)C)C[C@@H](C)O1)[C@](C)(O)C[C@@H](C)CO.O=C=O.
What is the InChIKey of (3S,4R,6R,7R,9R)-10-[tert-butyl(diphenyl)silyl]oxy-6-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,5,7,9-tetramethyldec-1-ene-4,7-diol;carbon dioxide;(2R,4R,5R,7R)-5-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2,4,6-trimethylnonane-1,4,7-triol?
The InChIKey is QSVLJZRLBQNMKG-OZVJGQJOSA-N. The full InChI is InChI=1S/C38H61NO5Si.C20H41NO5.CO2/c1-12-28(3)35(40)30(5)36(44-34-24-31(39(10)11)23-29(4)43-34)38(9,41)25-27(2)26-42-45(37(6,7)8,32-19-15-13-16-20-32)33-21-17-14-18-22-33;1-8-17(23)15(4)19(20(5,24)11-13(2)12-22)26-18-10-16(21(6)7)9-14(3)25-18;2-1-3/h12-22,27-31,34-36,40-41H,1,23-26H2,2-11H3;13-19,22-24H,8-12H2,1-7H3;/t27-,28+,29-,30?,31+,34?,35-,36-,38-;13-,14-,15?,16+,17-,18?,19-,20-;/m11./s1.
What are the key properties of (3S,4R,6R,7R,9R)-10-[tert-butyl(diphenyl)silyl]oxy-6-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,5,7,9-tetramethyldec-1-ene-4,7-diol;carbon dioxide;(2R,4R,5R,7R)-5-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2,4,6-trimethylnonane-1,4,7-triol?
(3S,4R,6R,7R,9R)-10-[tert-butyl(diphenyl)silyl]oxy-6-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,5,7,9-tetramethyldec-1-ene-4,7-diol;carbon dioxide;(2R,4R,5R,7R)-5-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2,4,6-trimethylnonane-1,4,7-triol has a molecular weight of 1059.55 g/mol, XLogP of 7.42, 25 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6R,7R,9R)-10-[tert-butyl(diphenyl)silyl]oxy-6-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,5,7,9-tetramethyldec-1-ene-4,7-diol;carbon dioxide;(2R,4R,5R,7R)-5-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2,4,6-trimethylnonane-1,4,7-triol is sourced from PubChem (CID 160509364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).