(3S,5R,6R,7R,14S,15R,16R,17S,18R,19S,20E,25S,28S,33R)-19-[tert-butyl(dimethyl)silyl]oxy-22-hydroxy-6,16,17,33-tetramethyl-5-[(2R)-2-methylbutyl]-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-en-9-one

About (3S,5R,6R,7R,14S,15R,16R,17S,18R,19S,20E,25S,28S,33R)-19-[tert-butyl(dimethyl)silyl]oxy-22-hydroxy-6,16,17,33-tetramethyl-5-[(2R)-2-methylbutyl]-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-en-9-one

(3S,5R,6R,7R,14S,15R,16R,17S,18R,19S,20E,25S,28S,33R)-19-[tert-butyl(dimethyl)silyl]oxy-22-hydroxy-6,16,17,33-tetramethyl-5-[(2R)-2-methylbutyl]-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-en-9-one (PubChem CID 58077733) has the molecular formula C50H84O8Si and a molecular weight of 841.30 g/mol. Its IUPAC name is (3S,5R,6R,7R,14S,15R,16R,17S,18R,19S,20E,25S,28S,33R)-19-[tert-butyl(dimethyl)silyl]oxy-22-hydroxy-6,16,17,33-tetramethyl-5-[(2R)-2-methylbutyl]-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-en-9-one.

Molecular Properties

Compound Name	(3S,5R,6R,7R,14S,15R,16R,17S,18R,19S,20E,25S,28S,33R)-19-[tert-butyl(dimethyl)silyl]oxy-22-hydroxy-6,16,17,33-tetramethyl-5-[(2R)-2-methylbutyl]-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-en-9-one
PubChem CID	58077733
Molecular Formula	C50H84O8Si
Molecular Weight	841.30 g/mol
Exact Mass	840.59
IUPAC Name	(3S,5R,6R,7R,14S,15R,16R,17S,18R,19S,20E,25S,28S,33R)-19-[tert-butyl(dimethyl)silyl]oxy-22-hydroxy-6,16,17,33-tetramethyl-5-[(2R)-2-methylbutyl]-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-en-9-one
SMILES	C=C1C2C[C@@H]3O[C@H](C[C@H](C)CC)[C@H](C)[C@H]3CC(=O)CC3CC[C@@H]4O[C@H]([C@@H](C)[C@@H](C)[C@H]4O3)[C@@H](O[Si](C)(C)C(C)(C)C)/C=C/C(O)CC[C@H]3CC(=C)[C@H](CCC(C[C@H]1C)O2)O3
InChI	InChI=1S/C50H84O8Si/c1-14-29(2)23-45-35(8)41-27-37(52)26-40-19-22-43-48(55-40)33(6)34(7)49(57-43)44(58-59(12,13)50(9,10)11)20-16-36(51)15-17-38-25-31(4)42(53-38)21-18-39-24-30(3)32(5)46(54-39)28-47(41)56-45/h16,20,29-30,33-36,38-49,51H,4-5,14-15,17-19,21-28H2,1-3,6-13H3/b20-16+/t29-,30-,33-,34+,35-,36?,38+,39?,40?,41-,42+,43+,44+,45-,46?,47+,48-,49-/m1/s1
InChIKey	UDXPWHMVXCQUTN-GOPKLHMLSA-N
XLogP	10.71
TPSA	92.68 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	5
Heavy Atoms	59
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.30
LogP ≤ 5	10.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S,5R,6R,7R,14S,15R,16R,17S,18R,19S,20E,25S,28S,33R)-19-[tert-butyl(dimethyl)silyl]oxy-22-hydroxy-6,16,17,33-tetramethyl-5-[(2R)-2-methylbutyl]-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-en-9-one?

The IUPAC name of (3S,5R,6R,7R,14S,15R,16R,17S,18R,19S,20E,25S,28S,33R)-19-[tert-butyl(dimethyl)silyl]oxy-22-hydroxy-6,16,17,33-tetramethyl-5-[(2R)-2-methylbutyl]-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-en-9-one (CID 58077733) is (3S,5R,6R,7R,14S,15R,16R,17S,18R,19S,20E,25S,28S,33R)-19-[tert-butyl(dimethyl)silyl]oxy-22-hydroxy-6,16,17,33-tetramethyl-5-[(2R)-2-methylbutyl]-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-en-9-one.

What is the SMILES notation for (3S,5R,6R,7R,14S,15R,16R,17S,18R,19S,20E,25S,28S,33R)-19-[tert-butyl(dimethyl)silyl]oxy-22-hydroxy-6,16,17,33-tetramethyl-5-[(2R)-2-methylbutyl]-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-en-9-one?

The canonical SMILES for (3S,5R,6R,7R,14S,15R,16R,17S,18R,19S,20E,25S,28S,33R)-19-[tert-butyl(dimethyl)silyl]oxy-22-hydroxy-6,16,17,33-tetramethyl-5-[(2R)-2-methylbutyl]-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-en-9-one is C=C1C2C[C@@H]3O[C@H](C[C@H](C)CC)[C@H](C)[C@H]3CC(=O)CC3CC[C@@H]4O[C@H]([C@@H](C)[C@@H](C)[C@H]4O3)[C@@H](O[Si](C)(C)C(C)(C)C)/C=C/C(O)CC[C@H]3CC(=C)[C@H](CCC(C[C@H]1C)O2)O3.

What is the InChIKey of (3S,5R,6R,7R,14S,15R,16R,17S,18R,19S,20E,25S,28S,33R)-19-[tert-butyl(dimethyl)silyl]oxy-22-hydroxy-6,16,17,33-tetramethyl-5-[(2R)-2-methylbutyl]-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-en-9-one?

The InChIKey is UDXPWHMVXCQUTN-GOPKLHMLSA-N. The full InChI is InChI=1S/C50H84O8Si/c1-14-29(2)23-45-35(8)41-27-37(52)26-40-19-22-43-48(55-40)33(6)34(7)49(57-43)44(58-59(12,13)50(9,10)11)20-16-36(51)15-17-38-25-31(4)42(53-38)21-18-39-24-30(3)32(5)46(54-39)28-47(41)56-45/h16,20,29-30,33-36,38-49,51H,4-5,14-15,17-19,21-28H2,1-3,6-13H3/b20-16+/t29-,30-,33-,34+,35-,36?,38+,39?,40?,41-,42+,43+,44+,45-,46?,47+,48-,49-/m1/s1.

What are the key properties of (3S,5R,6R,7R,14S,15R,16R,17S,18R,19S,20E,25S,28S,33R)-19-[tert-butyl(dimethyl)silyl]oxy-22-hydroxy-6,16,17,33-tetramethyl-5-[(2R)-2-methylbutyl]-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-en-9-one?

Where does this data come from?

All data for (3S,5R,6R,7R,14S,15R,16R,17S,18R,19S,20E,25S,28S,33R)-19-[tert-butyl(dimethyl)silyl]oxy-22-hydroxy-6,16,17,33-tetramethyl-5-[(2R)-2-methylbutyl]-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-en-9-one is sourced from PubChem (CID 58077733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).