(1S,5S,6R,7R,11R,12R,16R,19S)-7-hydroxy-7,11,14,14,18,21,21-heptamethyl-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-en-3-one

C30H50O7Si — CID 10907758

IUPAC(1S,5S,6R,7R,11R,12R,16R,19S)-7-hydroxy-7,11,14,14,18,21,21-heptamethyl-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-en-3-one
SMILESCC[Si](CC)(CC)O[C@H]1C[C@@]23OC(=O)O[C@H]2[C@H]2[C@@](C)(CCC[C@@]2(C)O)[C@H]2OC(C)(C)O[C@@H]2C(=C1C)C3(C)C
InChIInChI=1S/C30H50O7Si/c1-11-38(12-2,13-3)37-19-17-30-24(33-25(31)36-30)22-28(9,15-14-16-29(22,10)32)23-21(34-27(7,8)35-23)20(18(19)4)26(30,5)6/h19,21-24,32H,11-17H2,1-10H3/t19-,21+,22-,23-,24-,28+,29+,30+/m0/s1
InChIKeyBTTISDIBJCXWRL-XNFMWMOGSA-N
MW550.81 g/mol
LogP6.49
Rot. Bonds5

About (1S,5S,6R,7R,11R,12R,16R,19S)-7-hydroxy-7,11,14,14,18,21,21-heptamethyl-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-en-3-one

(1S,5S,6R,7R,11R,12R,16R,19S)-7-hydroxy-7,11,14,14,18,21,21-heptamethyl-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-en-3-one (PubChem CID 10907758) has the molecular formula C30H50O7Si and a molecular weight of 550.81 g/mol. Its IUPAC name is (1S,5S,6R,7R,11R,12R,16R,19S)-7-hydroxy-7,11,14,14,18,21,21-heptamethyl-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-en-3-one.

Molecular Properties

Compound Name(1S,5S,6R,7R,11R,12R,16R,19S)-7-hydroxy-7,11,14,14,18,21,21-heptamethyl-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-en-3-one
PubChem CID10907758
Molecular FormulaC30H50O7Si
Molecular Weight550.81 g/mol
Exact Mass550.33
IUPAC Name(1S,5S,6R,7R,11R,12R,16R,19S)-7-hydroxy-7,11,14,14,18,21,21-heptamethyl-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-en-3-one
SMILESCC[Si](CC)(CC)O[C@H]1C[C@@]23OC(=O)O[C@H]2[C@H]2[C@@](C)(CCC[C@@]2(C)O)[C@H]2OC(C)(C)O[C@@H]2C(=C1C)C3(C)C
InChIInChI=1S/C30H50O7Si/c1-11-38(12-2,13-3)37-19-17-30-24(33-25(31)36-30)22-28(9,15-14-16-29(22,10)32)23-21(34-27(7,8)35-23)20(18(19)4)26(30,5)6/h19,21-24,32H,11-17H2,1-10H3/t19-,21+,22-,23-,24-,28+,29+,30+/m0/s1
InChIKeyBTTISDIBJCXWRL-XNFMWMOGSA-N
XLogP6.49
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.81
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,5S,6R,7R,11R,12R,16R,19S)-7-hydroxy-7,11,14,14,18,21,21-heptamethyl-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-en-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R,7R,11R,12R,16R,19S)-7-hydroxy-7,11,14,14,18,21,21-heptamethyl-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-en-3-one?
The IUPAC name of (1S,5S,6R,7R,11R,12R,16R,19S)-7-hydroxy-7,11,14,14,18,21,21-heptamethyl-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-en-3-one (CID 10907758) is (1S,5S,6R,7R,11R,12R,16R,19S)-7-hydroxy-7,11,14,14,18,21,21-heptamethyl-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-en-3-one.
What is the SMILES notation for (1S,5S,6R,7R,11R,12R,16R,19S)-7-hydroxy-7,11,14,14,18,21,21-heptamethyl-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-en-3-one?
The canonical SMILES for (1S,5S,6R,7R,11R,12R,16R,19S)-7-hydroxy-7,11,14,14,18,21,21-heptamethyl-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-en-3-one is CC[Si](CC)(CC)O[C@H]1C[C@@]23OC(=O)O[C@H]2[C@H]2[C@@](C)(CCC[C@@]2(C)O)[C@H]2OC(C)(C)O[C@@H]2C(=C1C)C3(C)C.
What is the InChIKey of (1S,5S,6R,7R,11R,12R,16R,19S)-7-hydroxy-7,11,14,14,18,21,21-heptamethyl-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-en-3-one?
The InChIKey is BTTISDIBJCXWRL-XNFMWMOGSA-N. The full InChI is InChI=1S/C30H50O7Si/c1-11-38(12-2,13-3)37-19-17-30-24(33-25(31)36-30)22-28(9,15-14-16-29(22,10)32)23-21(34-27(7,8)35-23)20(18(19)4)26(30,5)6/h19,21-24,32H,11-17H2,1-10H3/t19-,21+,22-,23-,24-,28+,29+,30+/m0/s1.
What are the key properties of (1S,5S,6R,7R,11R,12R,16R,19S)-7-hydroxy-7,11,14,14,18,21,21-heptamethyl-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-en-3-one?
(1S,5S,6R,7R,11R,12R,16R,19S)-7-hydroxy-7,11,14,14,18,21,21-heptamethyl-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-en-3-one has a molecular weight of 550.81 g/mol, XLogP of 6.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R,7R,11R,12R,16R,19S)-7-hydroxy-7,11,14,14,18,21,21-heptamethyl-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-en-3-one is sourced from PubChem (CID 10907758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).