10,13-dimethyl-17-[(2S)-6-methyl-5-trimethylsilyloxyheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C30H52O2Si — CID 6427392

IUPAC10,13-dimethyl-17-[(2S)-6-methyl-5-trimethylsilyloxyheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC(C)C(CC[C@H](C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C)O[Si](C)(C)C
InChIInChI=1S/C30H52O2Si/c1-20(2)28(32-33(6,7)8)14-9-21(3)25-12-13-26-24-11-10-22-19-23(31)15-17-29(22,4)27(24)16-18-30(25,26)5/h19-21,24-28H,9-18H2,1-8H3/t21-,24?,25?,26?,27?,28?,29?,30?/m0/s1
InChIKeyPSNCSILIWDASNQ-GKIJCXLUSA-N
MW472.83 g/mol
LogP8.43
Rot. Bonds7

About 10,13-dimethyl-17-[(2S)-6-methyl-5-trimethylsilyloxyheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

10,13-dimethyl-17-[(2S)-6-methyl-5-trimethylsilyloxyheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 6427392) has the molecular formula C30H52O2Si and a molecular weight of 472.83 g/mol. Its IUPAC name is 10,13-dimethyl-17-[(2S)-6-methyl-5-trimethylsilyloxyheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name10,13-dimethyl-17-[(2S)-6-methyl-5-trimethylsilyloxyheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID6427392
Molecular FormulaC30H52O2Si
Molecular Weight472.83 g/mol
Exact Mass472.37
IUPAC Name10,13-dimethyl-17-[(2S)-6-methyl-5-trimethylsilyloxyheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC(C)C(CC[C@H](C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C)O[Si](C)(C)C
InChIInChI=1S/C30H52O2Si/c1-20(2)28(32-33(6,7)8)14-9-21(3)25-12-13-26-24-11-10-22-19-23(31)15-17-29(22,4)27(24)16-18-30(25,26)5/h19-21,24-28H,9-18H2,1-8H3/t21-,24?,25?,26?,27?,28?,29?,30?/m0/s1
InChIKeyPSNCSILIWDASNQ-GKIJCXLUSA-N
XLogP8.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.83
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 10,13-dimethyl-17-[(2S)-6-methyl-5-trimethylsilyloxyheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,13-dimethyl-17-[(2S)-6-methyl-5-trimethylsilyloxyheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of 10,13-dimethyl-17-[(2S)-6-methyl-5-trimethylsilyloxyheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 6427392) is 10,13-dimethyl-17-[(2S)-6-methyl-5-trimethylsilyloxyheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for 10,13-dimethyl-17-[(2S)-6-methyl-5-trimethylsilyloxyheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for 10,13-dimethyl-17-[(2S)-6-methyl-5-trimethylsilyloxyheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is CC(C)C(CC[C@H](C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C)O[Si](C)(C)C.
What is the InChIKey of 10,13-dimethyl-17-[(2S)-6-methyl-5-trimethylsilyloxyheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is PSNCSILIWDASNQ-GKIJCXLUSA-N. The full InChI is InChI=1S/C30H52O2Si/c1-20(2)28(32-33(6,7)8)14-9-21(3)25-12-13-26-24-11-10-22-19-23(31)15-17-29(22,4)27(24)16-18-30(25,26)5/h19-21,24-28H,9-18H2,1-8H3/t21-,24?,25?,26?,27?,28?,29?,30?/m0/s1.
What are the key properties of 10,13-dimethyl-17-[(2S)-6-methyl-5-trimethylsilyloxyheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
10,13-dimethyl-17-[(2S)-6-methyl-5-trimethylsilyloxyheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 472.83 g/mol, XLogP of 8.43, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10,13-dimethyl-17-[(2S)-6-methyl-5-trimethylsilyloxyheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 6427392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).