(8R,9S,10S,13S,14S)-10-(2-methoxyethoxymethoxymethyl)-13-methyl-3-trimethylsilyloxy-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one

C26H42O5Si — CID 10253821

IUPAC(8R,9S,10S,13S,14S)-10-(2-methoxyethoxymethoxymethyl)-13-methyl-3-trimethylsilyloxy-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
SMILESCOCCOCOC[C@]12CCC(O[Si](C)(C)C)=CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C26H42O5Si/c1-25-12-11-23-21(22(25)8-9-24(25)27)7-6-19-16-20(31-32(3,4)5)10-13-26(19,23)17-30-18-29-15-14-28-2/h6,16,21-23H,7-15,17-18H2,1-5H3/t21-,22-,23-,25-,26+/m0/s1
InChIKeyXDTFKOQWQYQJAR-QKYIWSEVSA-N
MW462.70 g/mol
LogP5.48
Rot. Bonds9

About (8R,9S,10S,13S,14S)-10-(2-methoxyethoxymethoxymethyl)-13-methyl-3-trimethylsilyloxy-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one

(8R,9S,10S,13S,14S)-10-(2-methoxyethoxymethoxymethyl)-13-methyl-3-trimethylsilyloxy-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one (PubChem CID 10253821) has the molecular formula C26H42O5Si and a molecular weight of 462.70 g/mol. Its IUPAC name is (8R,9S,10S,13S,14S)-10-(2-methoxyethoxymethoxymethyl)-13-methyl-3-trimethylsilyloxy-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,10S,13S,14S)-10-(2-methoxyethoxymethoxymethyl)-13-methyl-3-trimethylsilyloxy-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
PubChem CID10253821
Molecular FormulaC26H42O5Si
Molecular Weight462.70 g/mol
Exact Mass462.28
IUPAC Name(8R,9S,10S,13S,14S)-10-(2-methoxyethoxymethoxymethyl)-13-methyl-3-trimethylsilyloxy-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
SMILESCOCCOCOC[C@]12CCC(O[Si](C)(C)C)=CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C26H42O5Si/c1-25-12-11-23-21(22(25)8-9-24(25)27)7-6-19-16-20(31-32(3,4)5)10-13-26(19,23)17-30-18-29-15-14-28-2/h6,16,21-23H,7-15,17-18H2,1-5H3/t21-,22-,23-,25-,26+/m0/s1
InChIKeyXDTFKOQWQYQJAR-QKYIWSEVSA-N
XLogP5.48
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.70
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10S,13S,14S)-10-(2-methoxyethoxymethoxymethyl)-13-methyl-3-trimethylsilyloxy-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,10S,13S,14S)-10-(2-methoxyethoxymethoxymethyl)-13-methyl-3-trimethylsilyloxy-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one (CID 10253821) is (8R,9S,10S,13S,14S)-10-(2-methoxyethoxymethoxymethyl)-13-methyl-3-trimethylsilyloxy-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9S,10S,13S,14S)-10-(2-methoxyethoxymethoxymethyl)-13-methyl-3-trimethylsilyloxy-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,10S,13S,14S)-10-(2-methoxyethoxymethoxymethyl)-13-methyl-3-trimethylsilyloxy-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one is COCCOCOC[C@]12CCC(O[Si](C)(C)C)=CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (8R,9S,10S,13S,14S)-10-(2-methoxyethoxymethoxymethyl)-13-methyl-3-trimethylsilyloxy-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is XDTFKOQWQYQJAR-QKYIWSEVSA-N. The full InChI is InChI=1S/C26H42O5Si/c1-25-12-11-23-21(22(25)8-9-24(25)27)7-6-19-16-20(31-32(3,4)5)10-13-26(19,23)17-30-18-29-15-14-28-2/h6,16,21-23H,7-15,17-18H2,1-5H3/t21-,22-,23-,25-,26+/m0/s1.
What are the key properties of (8R,9S,10S,13S,14S)-10-(2-methoxyethoxymethoxymethyl)-13-methyl-3-trimethylsilyloxy-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?
(8R,9S,10S,13S,14S)-10-(2-methoxyethoxymethoxymethyl)-13-methyl-3-trimethylsilyloxy-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 462.70 g/mol, XLogP of 5.48, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10S,13S,14S)-10-(2-methoxyethoxymethoxymethyl)-13-methyl-3-trimethylsilyloxy-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 10253821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).