[(1S,4S,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-methylbutanoate

About [(1S,4S,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-methylbutanoate

[(1S,4S,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-methylbutanoate (PubChem CID 101152210) has the molecular formula C37H62O9Si2 and a molecular weight of 707.07 g/mol. Its IUPAC name is [(1S,4S,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-methylbutanoate.

Molecular Properties

Compound Name	[(1S,4S,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-methylbutanoate
PubChem CID	101152210
Molecular Formula	C37H62O9Si2
Molecular Weight	707.07 g/mol
Exact Mass	706.39
IUPAC Name	[(1S,4S,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-methylbutanoate
SMILES	CC1=CC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@]2(C)[C@H]3[C@@]4(O[Si](C)(C)C(C)(C)C)OC[C@]35[C@H]([C@@H](C)[C@H]4O)[C@@H](OC(=O)CC(C)C)C(=O)O[C@@H]5C[C@@H]12
InChI	InChI=1S/C37H62O9Si2/c1-20(2)16-26(39)44-28-27-22(4)29(40)37(46-48(14,15)34(8,9)10)32-35(11)23(18-25(43-31(28)41)36(27,32)19-42-37)21(3)17-24(38)30(35)45-47(12,13)33(5,6)7/h17,20,22-23,25,27-30,32,40H,16,18-19H2,1-15H3/t22-,23+,25-,27-,28-,29-,30-,32-,35-,36+,37-/m1/s1
InChIKey	VIEIDXHDFMAMIG-UXHNUHFHSA-N
XLogP	6.79
TPSA	117.59 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	7
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.07
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-methylbutanoate?

The IUPAC name of [(1S,4S,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-methylbutanoate (CID 101152210) is [(1S,4S,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-methylbutanoate.

What is the SMILES notation for [(1S,4S,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-methylbutanoate?

The canonical SMILES for [(1S,4S,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-methylbutanoate is CC1=CC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@]2(C)[C@H]3[C@@]4(O[Si](C)(C)C(C)(C)C)OC[C@]35[C@H]([C@@H](C)[C@H]4O)[C@@H](OC(=O)CC(C)C)C(=O)O[C@@H]5C[C@@H]12.

What is the InChIKey of [(1S,4S,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-methylbutanoate?

The InChIKey is VIEIDXHDFMAMIG-UXHNUHFHSA-N. The full InChI is InChI=1S/C37H62O9Si2/c1-20(2)16-26(39)44-28-27-22(4)29(40)37(46-48(14,15)34(8,9)10)32-35(11)23(18-25(43-31(28)41)36(27,32)19-42-37)21(3)17-24(38)30(35)45-47(12,13)33(5,6)7/h17,20,22-23,25,27-30,32,40H,16,18-19H2,1-15H3/t22-,23+,25-,27-,28-,29-,30-,32-,35-,36+,37-/m1/s1.

What are the key properties of [(1S,4S,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-methylbutanoate?

[(1S,4S,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-methylbutanoate has a molecular weight of 707.07 g/mol, XLogP of 6.79, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4S,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-methylbutanoate is sourced from PubChem (CID 101152210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).