(1R,4R,6S,9S,10S,13R,14S,15E,18S,21R,22E,25R)-10-butyl-4,14,18-tris[[tert-butyl(dimethyl)silyl]oxy]-13,21,23,27,27-pentamethyl-17-methylidene-11,26,28,30-tetraoxatricyclo[23.3.1.16,9]triaconta-15,22-diene-12,20,29-trione

About (1R,4R,6S,9S,10S,13R,14S,15E,18S,21R,22E,25R)-10-butyl-4,14,18-tris[[tert-butyl(dimethyl)silyl]oxy]-13,21,23,27,27-pentamethyl-17-methylidene-11,26,28,30-tetraoxatricyclo[23.3.1.16,9]triaconta-15,22-diene-12,20,29-trione

(1R,4R,6S,9S,10S,13R,14S,15E,18S,21R,22E,25R)-10-butyl-4,14,18-tris[[tert-butyl(dimethyl)silyl]oxy]-13,21,23,27,27-pentamethyl-17-methylidene-11,26,28,30-tetraoxatricyclo[23.3.1.16,9]triaconta-15,22-diene-12,20,29-trione (PubChem CID 11614980) has the molecular formula C54H98O10Si3 and a molecular weight of 991.63 g/mol. Its IUPAC name is (1R,4R,6S,9S,10S,13R,14S,15E,18S,21R,22E,25R)-10-butyl-4,14,18-tris[[tert-butyl(dimethyl)silyl]oxy]-13,21,23,27,27-pentamethyl-17-methylidene-11,26,28,30-tetraoxatricyclo[23.3.1.16,9]triaconta-15,22-diene-12,20,29-trione.

Molecular Properties

Compound Name	(1R,4R,6S,9S,10S,13R,14S,15E,18S,21R,22E,25R)-10-butyl-4,14,18-tris[[tert-butyl(dimethyl)silyl]oxy]-13,21,23,27,27-pentamethyl-17-methylidene-11,26,28,30-tetraoxatricyclo[23.3.1.16,9]triaconta-15,22-diene-12,20,29-trione
PubChem CID	11614980
Molecular Formula	C54H98O10Si3
Molecular Weight	991.63 g/mol
Exact Mass	990.65
IUPAC Name	(1R,4R,6S,9S,10S,13R,14S,15E,18S,21R,22E,25R)-10-butyl-4,14,18-tris[[tert-butyl(dimethyl)silyl]oxy]-13,21,23,27,27-pentamethyl-17-methylidene-11,26,28,30-tetraoxatricyclo[23.3.1.16,9]triaconta-15,22-diene-12,20,29-trione
SMILES	C=C1/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)O[C@@H](CCCC)[C@@H]2CC[C@@H](C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@H]3OC(C)(C)O[C@H](C/C(C)=C/[C@@H](C)C(=O)C[C@@H]1O[Si](C)(C)C(C)(C)C)C3=O)O2
InChI	InChI=1S/C54H98O10Si3/c1-23-24-25-44-45-30-27-40(58-45)34-41(62-65(17,18)51(6,7)8)28-31-46-49(56)48(61-54(15,16)60-46)33-36(2)32-38(4)42(55)35-47(64-67(21,22)53(12,13)14)37(3)26-29-43(39(5)50(57)59-44)63-66(19,20)52(9,10)11/h26,29,32,38-41,43-48H,3,23-25,27-28,30-31,33-35H2,1-2,4-22H3/b29-26+,36-32+/t38-,39-,40+,41-,43+,44+,45+,46-,47+,48-/m1/s1
InChIKey	SHFORGYFQLEWAG-MHUCMKGNSA-N
XLogP	13.76
TPSA	115.82 Å²
H-Bond Donors
H-Bond Acceptors	10
Rotatable Bonds	9
Heavy Atoms	67
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	991.63
LogP ≤ 5	13.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 (1R,4R,6S,9S,10S,13R,14S,15E,18S,21R,22E,25R)-10-butyl-4,14,18-tris[[tert-butyl(dimethyl)silyl]oxy]-13,21,23,27,27-pentamethyl-17-methylidene-11,26,28,30-tetraoxatricyclo[23.3.1.16,9]triaconta-15,22-diene-12,20,29-trione?

The IUPAC name of (1R,4R,6S,9S,10S,13R,14S,15E,18S,21R,22E,25R)-10-butyl-4,14,18-tris[[tert-butyl(dimethyl)silyl]oxy]-13,21,23,27,27-pentamethyl-17-methylidene-11,26,28,30-tetraoxatricyclo[23.3.1.16,9]triaconta-15,22-diene-12,20,29-trione (CID 11614980) is (1R,4R,6S,9S,10S,13R,14S,15E,18S,21R,22E,25R)-10-butyl-4,14,18-tris[[tert-butyl(dimethyl)silyl]oxy]-13,21,23,27,27-pentamethyl-17-methylidene-11,26,28,30-tetraoxatricyclo[23.3.1.16,9]triaconta-15,22-diene-12,20,29-trione.

What is the SMILES notation for (1R,4R,6S,9S,10S,13R,14S,15E,18S,21R,22E,25R)-10-butyl-4,14,18-tris[[tert-butyl(dimethyl)silyl]oxy]-13,21,23,27,27-pentamethyl-17-methylidene-11,26,28,30-tetraoxatricyclo[23.3.1.16,9]triaconta-15,22-diene-12,20,29-trione?

The canonical SMILES for (1R,4R,6S,9S,10S,13R,14S,15E,18S,21R,22E,25R)-10-butyl-4,14,18-tris[[tert-butyl(dimethyl)silyl]oxy]-13,21,23,27,27-pentamethyl-17-methylidene-11,26,28,30-tetraoxatricyclo[23.3.1.16,9]triaconta-15,22-diene-12,20,29-trione is C=C1/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)O[C@@H](CCCC)[C@@H]2CC[C@@H](C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@H]3OC(C)(C)O[C@H](C/C(C)=C/[C@@H](C)C(=O)C[C@@H]1O[Si](C)(C)C(C)(C)C)C3=O)O2.

What is the InChIKey of (1R,4R,6S,9S,10S,13R,14S,15E,18S,21R,22E,25R)-10-butyl-4,14,18-tris[[tert-butyl(dimethyl)silyl]oxy]-13,21,23,27,27-pentamethyl-17-methylidene-11,26,28,30-tetraoxatricyclo[23.3.1.16,9]triaconta-15,22-diene-12,20,29-trione?

The InChIKey is SHFORGYFQLEWAG-MHUCMKGNSA-N. The full InChI is InChI=1S/C54H98O10Si3/c1-23-24-25-44-45-30-27-40(58-45)34-41(62-65(17,18)51(6,7)8)28-31-46-49(56)48(61-54(15,16)60-46)33-36(2)32-38(4)42(55)35-47(64-67(21,22)53(12,13)14)37(3)26-29-43(39(5)50(57)59-44)63-66(19,20)52(9,10)11/h26,29,32,38-41,43-48H,3,23-25,27-28,30-31,33-35H2,1-2,4-22H3/b29-26+,36-32+/t38-,39-,40+,41-,43+,44+,45+,46-,47+,48-/m1/s1.

What are the key properties of (1R,4R,6S,9S,10S,13R,14S,15E,18S,21R,22E,25R)-10-butyl-4,14,18-tris[[tert-butyl(dimethyl)silyl]oxy]-13,21,23,27,27-pentamethyl-17-methylidene-11,26,28,30-tetraoxatricyclo[23.3.1.16,9]triaconta-15,22-diene-12,20,29-trione?

(1R,4R,6S,9S,10S,13R,14S,15E,18S,21R,22E,25R)-10-butyl-4,14,18-tris[[tert-butyl(dimethyl)silyl]oxy]-13,21,23,27,27-pentamethyl-17-methylidene-11,26,28,30-tetraoxatricyclo[23.3.1.16,9]triaconta-15,22-diene-12,20,29-trione has a molecular weight of 991.63 g/mol, XLogP of 13.76, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4R,6S,9S,10S,13R,14S,15E,18S,21R,22E,25R)-10-butyl-4,14,18-tris[[tert-butyl(dimethyl)silyl]oxy]-13,21,23,27,27-pentamethyl-17-methylidene-11,26,28,30-tetraoxatricyclo[23.3.1.16,9]triaconta-15,22-diene-12,20,29-trione is sourced from PubChem (CID 11614980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).