(1S,4S,5S,7R,10S,11R,12S,16S,19R)-4,19,21,21-tetramethyl-2-methylidene-10-phenylmethoxy-5-triethylsilyloxy-8,13,15,20-tetraoxahexacyclo[14.4.1.01,19.04,11.07,10.012,16]henicosan-14-one

C35H50O7Si — CID 135085996

IUPAC(1S,4S,5S,7R,10S,11R,12S,16S,19R)-4,19,21,21-tetramethyl-2-methylidene-10-phenylmethoxy-5-triethylsilyloxy-8,13,15,20-tetraoxahexacyclo[14.4.1.01,19.04,11.07,10.012,16]henicosan-14-one
SMILESC=C1C[C@]2(C)[C@@H](O[Si](CC)(CC)CC)C[C@H]3OC[C@@]3(OCc3ccccc3)[C@H]2[C@@H]2OC(=O)O[C@]23CC[C@@]2(C)O[C@]12C3(C)C
InChIInChI=1S/C35H50O7Si/c1-9-43(10-2,11-3)41-25-19-26-33(22-37-26,38-21-24-15-13-12-14-16-24)27-28-34(40-29(36)39-28)18-17-32(8)35(42-32,30(34,5)6)23(4)20-31(25,27)7/h12-16,25-28H,4,9-11,17-22H2,1-3,5-8H3/t25-,26+,27-,28-,31+,32+,33-,34+,35-/m0/s1
InChIKeyVHTQWSATJXJPFM-KBXLMKDPSA-N
MW610.86 g/mol
LogP7.34
Rot. Bonds8

About (1S,4S,5S,7R,10S,11R,12S,16S,19R)-4,19,21,21-tetramethyl-2-methylidene-10-phenylmethoxy-5-triethylsilyloxy-8,13,15,20-tetraoxahexacyclo[14.4.1.01,19.04,11.07,10.012,16]henicosan-14-one

(1S,4S,5S,7R,10S,11R,12S,16S,19R)-4,19,21,21-tetramethyl-2-methylidene-10-phenylmethoxy-5-triethylsilyloxy-8,13,15,20-tetraoxahexacyclo[14.4.1.01,19.04,11.07,10.012,16]henicosan-14-one (PubChem CID 135085996) has the molecular formula C35H50O7Si and a molecular weight of 610.86 g/mol. Its IUPAC name is (1S,4S,5S,7R,10S,11R,12S,16S,19R)-4,19,21,21-tetramethyl-2-methylidene-10-phenylmethoxy-5-triethylsilyloxy-8,13,15,20-tetraoxahexacyclo[14.4.1.01,19.04,11.07,10.012,16]henicosan-14-one.

Molecular Properties

Compound Name(1S,4S,5S,7R,10S,11R,12S,16S,19R)-4,19,21,21-tetramethyl-2-methylidene-10-phenylmethoxy-5-triethylsilyloxy-8,13,15,20-tetraoxahexacyclo[14.4.1.01,19.04,11.07,10.012,16]henicosan-14-one
PubChem CID135085996
Molecular FormulaC35H50O7Si
Molecular Weight610.86 g/mol
Exact Mass610.33
IUPAC Name(1S,4S,5S,7R,10S,11R,12S,16S,19R)-4,19,21,21-tetramethyl-2-methylidene-10-phenylmethoxy-5-triethylsilyloxy-8,13,15,20-tetraoxahexacyclo[14.4.1.01,19.04,11.07,10.012,16]henicosan-14-one
SMILESC=C1C[C@]2(C)[C@@H](O[Si](CC)(CC)CC)C[C@H]3OC[C@@]3(OCc3ccccc3)[C@H]2[C@@H]2OC(=O)O[C@]23CC[C@@]2(C)O[C@]12C3(C)C
InChIInChI=1S/C35H50O7Si/c1-9-43(10-2,11-3)41-25-19-26-33(22-37-26,38-21-24-15-13-12-14-16-24)27-28-34(40-29(36)39-28)18-17-32(8)35(42-32,30(34,5)6)23(4)20-31(25,27)7/h12-16,25-28H,4,9-11,17-22H2,1-3,5-8H3/t25-,26+,27-,28-,31+,32+,33-,34+,35-/m0/s1
InChIKeyVHTQWSATJXJPFM-KBXLMKDPSA-N
XLogP7.34
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.86
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,4S,5S,7R,10S,11R,12S,16S,19R)-4,19,21,21-tetramethyl-2-methylidene-10-phenylmethoxy-5-triethylsilyloxy-8,13,15,20-tetraoxahexacyclo[14.4.1.01,19.04,11.07,10.012,16]henicosan-14-one 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 (1S,4S,5S,7R,10S,11R,12S,16S,19R)-4,19,21,21-tetramethyl-2-methylidene-10-phenylmethoxy-5-triethylsilyloxy-8,13,15,20-tetraoxahexacyclo[14.4.1.01,19.04,11.07,10.012,16]henicosan-14-one?
The IUPAC name of (1S,4S,5S,7R,10S,11R,12S,16S,19R)-4,19,21,21-tetramethyl-2-methylidene-10-phenylmethoxy-5-triethylsilyloxy-8,13,15,20-tetraoxahexacyclo[14.4.1.01,19.04,11.07,10.012,16]henicosan-14-one (CID 135085996) is (1S,4S,5S,7R,10S,11R,12S,16S,19R)-4,19,21,21-tetramethyl-2-methylidene-10-phenylmethoxy-5-triethylsilyloxy-8,13,15,20-tetraoxahexacyclo[14.4.1.01,19.04,11.07,10.012,16]henicosan-14-one.
What is the SMILES notation for (1S,4S,5S,7R,10S,11R,12S,16S,19R)-4,19,21,21-tetramethyl-2-methylidene-10-phenylmethoxy-5-triethylsilyloxy-8,13,15,20-tetraoxahexacyclo[14.4.1.01,19.04,11.07,10.012,16]henicosan-14-one?
The canonical SMILES for (1S,4S,5S,7R,10S,11R,12S,16S,19R)-4,19,21,21-tetramethyl-2-methylidene-10-phenylmethoxy-5-triethylsilyloxy-8,13,15,20-tetraoxahexacyclo[14.4.1.01,19.04,11.07,10.012,16]henicosan-14-one is C=C1C[C@]2(C)[C@@H](O[Si](CC)(CC)CC)C[C@H]3OC[C@@]3(OCc3ccccc3)[C@H]2[C@@H]2OC(=O)O[C@]23CC[C@@]2(C)O[C@]12C3(C)C.
What is the InChIKey of (1S,4S,5S,7R,10S,11R,12S,16S,19R)-4,19,21,21-tetramethyl-2-methylidene-10-phenylmethoxy-5-triethylsilyloxy-8,13,15,20-tetraoxahexacyclo[14.4.1.01,19.04,11.07,10.012,16]henicosan-14-one?
The InChIKey is VHTQWSATJXJPFM-KBXLMKDPSA-N. The full InChI is InChI=1S/C35H50O7Si/c1-9-43(10-2,11-3)41-25-19-26-33(22-37-26,38-21-24-15-13-12-14-16-24)27-28-34(40-29(36)39-28)18-17-32(8)35(42-32,30(34,5)6)23(4)20-31(25,27)7/h12-16,25-28H,4,9-11,17-22H2,1-3,5-8H3/t25-,26+,27-,28-,31+,32+,33-,34+,35-/m0/s1.
What are the key properties of (1S,4S,5S,7R,10S,11R,12S,16S,19R)-4,19,21,21-tetramethyl-2-methylidene-10-phenylmethoxy-5-triethylsilyloxy-8,13,15,20-tetraoxahexacyclo[14.4.1.01,19.04,11.07,10.012,16]henicosan-14-one?
(1S,4S,5S,7R,10S,11R,12S,16S,19R)-4,19,21,21-tetramethyl-2-methylidene-10-phenylmethoxy-5-triethylsilyloxy-8,13,15,20-tetraoxahexacyclo[14.4.1.01,19.04,11.07,10.012,16]henicosan-14-one has a molecular weight of 610.86 g/mol, XLogP of 7.34, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S,7R,10S,11R,12S,16S,19R)-4,19,21,21-tetramethyl-2-methylidene-10-phenylmethoxy-5-triethylsilyloxy-8,13,15,20-tetraoxahexacyclo[14.4.1.01,19.04,11.07,10.012,16]henicosan-14-one is sourced from PubChem (CID 135085996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).