(2S)-2-[(3S,10R,13S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal

C28H48O2Si — CID 135049358

IUPAC(2S)-2-[(3S,10R,13S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal
SMILESC[C@H](C=O)[C@H]1CCC2C3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C28H48O2Si/c1-19(18-29)23-11-12-24-22-10-9-20-17-21(30-31(7,8)26(2,3)4)13-15-27(20,5)25(22)14-16-28(23,24)6/h9,18-19,21-25H,10-17H2,1-8H3/t19-,21+,22?,23-,24?,25?,27+,28-/m1/s1
InChIKeyPRNBLHHAEPADQK-BIFLFOBKSA-N
MW444.78 g/mol
LogP7.79
Rot. Bonds4

About (2S)-2-[(3S,10R,13S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal

(2S)-2-[(3S,10R,13S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal (PubChem CID 135049358) has the molecular formula C28H48O2Si and a molecular weight of 444.78 g/mol. Its IUPAC name is (2S)-2-[(3S,10R,13S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal.

Molecular Properties

Compound Name(2S)-2-[(3S,10R,13S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal
PubChem CID135049358
Molecular FormulaC28H48O2Si
Molecular Weight444.78 g/mol
Exact Mass444.34
IUPAC Name(2S)-2-[(3S,10R,13S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal
SMILESC[C@H](C=O)[C@H]1CCC2C3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C28H48O2Si/c1-19(18-29)23-11-12-24-22-10-9-20-17-21(30-31(7,8)26(2,3)4)13-15-27(20,5)25(22)14-16-28(23,24)6/h9,18-19,21-25H,10-17H2,1-8H3/t19-,21+,22?,23-,24?,25?,27+,28-/m1/s1
InChIKeyPRNBLHHAEPADQK-BIFLFOBKSA-N
XLogP7.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.78
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

Analyze (2S)-2-[(3S,10R,13S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S,10R,13S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal?
The IUPAC name of (2S)-2-[(3S,10R,13S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal (CID 135049358) is (2S)-2-[(3S,10R,13S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal.
What is the SMILES notation for (2S)-2-[(3S,10R,13S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal?
The canonical SMILES for (2S)-2-[(3S,10R,13S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal is C[C@H](C=O)[C@H]1CCC2C3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of (2S)-2-[(3S,10R,13S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal?
The InChIKey is PRNBLHHAEPADQK-BIFLFOBKSA-N. The full InChI is InChI=1S/C28H48O2Si/c1-19(18-29)23-11-12-24-22-10-9-20-17-21(30-31(7,8)26(2,3)4)13-15-27(20,5)25(22)14-16-28(23,24)6/h9,18-19,21-25H,10-17H2,1-8H3/t19-,21+,22?,23-,24?,25?,27+,28-/m1/s1.
What are the key properties of (2S)-2-[(3S,10R,13S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal?
(2S)-2-[(3S,10R,13S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal has a molecular weight of 444.78 g/mol, XLogP of 7.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S,10R,13S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal is sourced from PubChem (CID 135049358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).