(1R,2R,6R,7S,9R,10R,11R,14S,16R,17S,20R)-20-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6,10,17-trimethylheptacyclo[11.7.1.02,11.05,10.07,9.014,16.017,21]henicosa-4,13(21)-dien-3-one

C30H44O3Si — CID 53342375

IUPAC(1R,2R,6R,7S,9R,10R,11R,14S,16R,17S,20R)-20-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6,10,17-trimethylheptacyclo[11.7.1.02,11.05,10.07,9.014,16.017,21]henicosa-4,13(21)-dien-3-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC[C@]2(C)C3=C(C[C@@H]4[C@@H](C(=O)C=C5[C@]4(C)[C@@H]4C[C@@H]4[C@@]5(C)O)[C@H]31)[C@H]1C[C@H]12
InChIInChI=1S/C30H44O3Si/c1-27(2,3)34(7,8)33-22-9-10-28(4)17-11-15(17)16-12-20-24(25(22)26(16)28)21(31)14-23-29(20,5)18-13-19(18)30(23,6)32/h14-15,17-20,22,24-25,32H,9-13H2,1-8H3/t15-,17-,18-,19+,20-,22-,24+,25-,28+,29-,30-/m1/s1
InChIKeyFNQYCZOCDMYUGU-GPPYSBLNSA-N
MW480.77 g/mol
LogP6.29
Rot. Bonds2

About (1R,2R,6R,7S,9R,10R,11R,14S,16R,17S,20R)-20-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6,10,17-trimethylheptacyclo[11.7.1.02,11.05,10.07,9.014,16.017,21]henicosa-4,13(21)-dien-3-one

(1R,2R,6R,7S,9R,10R,11R,14S,16R,17S,20R)-20-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6,10,17-trimethylheptacyclo[11.7.1.02,11.05,10.07,9.014,16.017,21]henicosa-4,13(21)-dien-3-one (PubChem CID 53342375) has the molecular formula C30H44O3Si and a molecular weight of 480.77 g/mol. Its IUPAC name is (1R,2R,6R,7S,9R,10R,11R,14S,16R,17S,20R)-20-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6,10,17-trimethylheptacyclo[11.7.1.02,11.05,10.07,9.014,16.017,21]henicosa-4,13(21)-dien-3-one.

Molecular Properties

Compound Name(1R,2R,6R,7S,9R,10R,11R,14S,16R,17S,20R)-20-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6,10,17-trimethylheptacyclo[11.7.1.02,11.05,10.07,9.014,16.017,21]henicosa-4,13(21)-dien-3-one
PubChem CID53342375
Molecular FormulaC30H44O3Si
Molecular Weight480.77 g/mol
Exact Mass480.31
IUPAC Name(1R,2R,6R,7S,9R,10R,11R,14S,16R,17S,20R)-20-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6,10,17-trimethylheptacyclo[11.7.1.02,11.05,10.07,9.014,16.017,21]henicosa-4,13(21)-dien-3-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC[C@]2(C)C3=C(C[C@@H]4[C@@H](C(=O)C=C5[C@]4(C)[C@@H]4C[C@@H]4[C@@]5(C)O)[C@H]31)[C@H]1C[C@H]12
InChIInChI=1S/C30H44O3Si/c1-27(2,3)34(7,8)33-22-9-10-28(4)17-11-15(17)16-12-20-24(25(22)26(16)28)21(31)14-23-29(20,5)18-13-19(18)30(23,6)32/h14-15,17-20,22,24-25,32H,9-13H2,1-8H3/t15-,17-,18-,19+,20-,22-,24+,25-,28+,29-,30-/m1/s1
InChIKeyFNQYCZOCDMYUGU-GPPYSBLNSA-N
XLogP6.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.77
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,6R,7S,9R,10R,11R,14S,16R,17S,20R)-20-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6,10,17-trimethylheptacyclo[11.7.1.02,11.05,10.07,9.014,16.017,21]henicosa-4,13(21)-dien-3-one with MolForge

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Related Compounds

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CID 11558490
(4aR,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7S,9R,10R,11R,14S,16R,17S,20R)-20-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6,10,17-trimethylheptacyclo[11.7.1.02,11.05,10.07,9.014,16.017,21]henicosa-4,13(21)-dien-3-one?
The IUPAC name of (1R,2R,6R,7S,9R,10R,11R,14S,16R,17S,20R)-20-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6,10,17-trimethylheptacyclo[11.7.1.02,11.05,10.07,9.014,16.017,21]henicosa-4,13(21)-dien-3-one (CID 53342375) is (1R,2R,6R,7S,9R,10R,11R,14S,16R,17S,20R)-20-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6,10,17-trimethylheptacyclo[11.7.1.02,11.05,10.07,9.014,16.017,21]henicosa-4,13(21)-dien-3-one.
What is the SMILES notation for (1R,2R,6R,7S,9R,10R,11R,14S,16R,17S,20R)-20-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6,10,17-trimethylheptacyclo[11.7.1.02,11.05,10.07,9.014,16.017,21]henicosa-4,13(21)-dien-3-one?
The canonical SMILES for (1R,2R,6R,7S,9R,10R,11R,14S,16R,17S,20R)-20-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6,10,17-trimethylheptacyclo[11.7.1.02,11.05,10.07,9.014,16.017,21]henicosa-4,13(21)-dien-3-one is CC(C)(C)[Si](C)(C)O[C@@H]1CC[C@]2(C)C3=C(C[C@@H]4[C@@H](C(=O)C=C5[C@]4(C)[C@@H]4C[C@@H]4[C@@]5(C)O)[C@H]31)[C@H]1C[C@H]12.
What is the InChIKey of (1R,2R,6R,7S,9R,10R,11R,14S,16R,17S,20R)-20-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6,10,17-trimethylheptacyclo[11.7.1.02,11.05,10.07,9.014,16.017,21]henicosa-4,13(21)-dien-3-one?
The InChIKey is FNQYCZOCDMYUGU-GPPYSBLNSA-N. The full InChI is InChI=1S/C30H44O3Si/c1-27(2,3)34(7,8)33-22-9-10-28(4)17-11-15(17)16-12-20-24(25(22)26(16)28)21(31)14-23-29(20,5)18-13-19(18)30(23,6)32/h14-15,17-20,22,24-25,32H,9-13H2,1-8H3/t15-,17-,18-,19+,20-,22-,24+,25-,28+,29-,30-/m1/s1.
What are the key properties of (1R,2R,6R,7S,9R,10R,11R,14S,16R,17S,20R)-20-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6,10,17-trimethylheptacyclo[11.7.1.02,11.05,10.07,9.014,16.017,21]henicosa-4,13(21)-dien-3-one?
(1R,2R,6R,7S,9R,10R,11R,14S,16R,17S,20R)-20-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6,10,17-trimethylheptacyclo[11.7.1.02,11.05,10.07,9.014,16.017,21]henicosa-4,13(21)-dien-3-one has a molecular weight of 480.77 g/mol, XLogP of 6.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7S,9R,10R,11R,14S,16R,17S,20R)-20-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6,10,17-trimethylheptacyclo[11.7.1.02,11.05,10.07,9.014,16.017,21]henicosa-4,13(21)-dien-3-one is sourced from PubChem (CID 53342375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).