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

C29H50O2Si — CID 6427419

IUPAC10,13-dimethyl-17-[(2S)-6-trimethylsilyloxyheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC(CCC[C@H](C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C)O[Si](C)(C)C
InChIInChI=1S/C29H50O2Si/c1-20(9-8-10-21(2)31-32(5,6)7)25-13-14-26-24-12-11-22-19-23(30)15-17-28(22,3)27(24)16-18-29(25,26)4/h19-21,24-27H,8-18H2,1-7H3/t20-,21?,24?,25?,26?,27?,28?,29?/m0/s1
InChIKeyXUPBXLKJFRDAOM-VVMMNHRDSA-N
MW458.80 g/mol
LogP8.18
Rot. Bonds7

About 10,13-dimethyl-17-[(2S)-6-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-trimethylsilyloxyheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 6427419) has the molecular formula C29H50O2Si and a molecular weight of 458.80 g/mol. Its IUPAC name is 10,13-dimethyl-17-[(2S)-6-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-trimethylsilyloxyheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID6427419
Molecular FormulaC29H50O2Si
Molecular Weight458.80 g/mol
Exact Mass458.36
IUPAC Name10,13-dimethyl-17-[(2S)-6-trimethylsilyloxyheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC(CCC[C@H](C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C)O[Si](C)(C)C
InChIInChI=1S/C29H50O2Si/c1-20(9-8-10-21(2)31-32(5,6)7)25-13-14-26-24-12-11-22-19-23(30)15-17-28(22,3)27(24)16-18-29(25,26)4/h19-21,24-27H,8-18H2,1-7H3/t20-,21?,24?,25?,26?,27?,28?,29?/m0/s1
InChIKeyXUPBXLKJFRDAOM-VVMMNHRDSA-N
XLogP8.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.80
LogP ≤ 58.18
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-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-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-trimethylsilyloxyheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 6427419) is 10,13-dimethyl-17-[(2S)-6-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-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-trimethylsilyloxyheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is CC(CCC[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-trimethylsilyloxyheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is XUPBXLKJFRDAOM-VVMMNHRDSA-N. The full InChI is InChI=1S/C29H50O2Si/c1-20(9-8-10-21(2)31-32(5,6)7)25-13-14-26-24-12-11-22-19-23(30)15-17-28(22,3)27(24)16-18-29(25,26)4/h19-21,24-27H,8-18H2,1-7H3/t20-,21?,24?,25?,26?,27?,28?,29?/m0/s1.
What are the key properties of 10,13-dimethyl-17-[(2S)-6-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-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 458.80 g/mol, XLogP of 8.18, 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-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 6427419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).