3-[(9R,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-13-methyl-11,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-9-yl]propanal

C28H42O3Si — CID 11048723

IUPAC3-[(9R,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-13-methyl-11,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-9-yl]propanal
SMILESCOc1ccc2c(c1)CC=C1[C@@H]3CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]3(C)CC[C@@]12CCC=O
InChIInChI=1S/C28H42O3Si/c1-26(2,3)32(6,7)31-25-14-13-23-24-11-9-20-19-21(30-5)10-12-22(20)28(24,15-8-18-29)17-16-27(23,25)4/h10-12,18-19,23,25H,8-9,13-17H2,1-7H3/t23-,25-,27-,28+/m0/s1
InChIKeyLKWZFQGUZSISOF-OEAWUUHTSA-N
MW454.73 g/mol
LogP7.00
Rot. Bonds6

About 3-[(9R,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-13-methyl-11,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-9-yl]propanal

3-[(9R,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-13-methyl-11,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-9-yl]propanal (PubChem CID 11048723) has the molecular formula C28H42O3Si and a molecular weight of 454.73 g/mol. Its IUPAC name is 3-[(9R,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-13-methyl-11,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-9-yl]propanal.

Molecular Properties

Compound Name3-[(9R,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-13-methyl-11,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-9-yl]propanal
PubChem CID11048723
Molecular FormulaC28H42O3Si
Molecular Weight454.73 g/mol
Exact Mass454.29
IUPAC Name3-[(9R,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-13-methyl-11,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-9-yl]propanal
SMILESCOc1ccc2c(c1)CC=C1[C@@H]3CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]3(C)CC[C@@]12CCC=O
InChIInChI=1S/C28H42O3Si/c1-26(2,3)32(6,7)31-25-14-13-23-24-11-9-20-19-21(30-5)10-12-22(20)28(24,15-8-18-29)17-16-27(23,25)4/h10-12,18-19,23,25H,8-9,13-17H2,1-7H3/t23-,25-,27-,28+/m0/s1
InChIKeyLKWZFQGUZSISOF-OEAWUUHTSA-N
XLogP7.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.73
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(9R,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-13-methyl-11,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-9-yl]propanal?
The IUPAC name of 3-[(9R,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-13-methyl-11,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-9-yl]propanal (CID 11048723) is 3-[(9R,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-13-methyl-11,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-9-yl]propanal.
What is the SMILES notation for 3-[(9R,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-13-methyl-11,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-9-yl]propanal?
The canonical SMILES for 3-[(9R,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-13-methyl-11,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-9-yl]propanal is COc1ccc2c(c1)CC=C1[C@@H]3CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]3(C)CC[C@@]12CCC=O.
What is the InChIKey of 3-[(9R,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-13-methyl-11,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-9-yl]propanal?
The InChIKey is LKWZFQGUZSISOF-OEAWUUHTSA-N. The full InChI is InChI=1S/C28H42O3Si/c1-26(2,3)32(6,7)31-25-14-13-23-24-11-9-20-19-21(30-5)10-12-22(20)28(24,15-8-18-29)17-16-27(23,25)4/h10-12,18-19,23,25H,8-9,13-17H2,1-7H3/t23-,25-,27-,28+/m0/s1.
What are the key properties of 3-[(9R,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-13-methyl-11,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-9-yl]propanal?
3-[(9R,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-13-methyl-11,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-9-yl]propanal has a molecular weight of 454.73 g/mol, XLogP of 7.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(9R,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-13-methyl-11,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-9-yl]propanal is sourced from PubChem (CID 11048723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).