2-[(8S,9S,10R,13S,14S,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]propan-1-ol

C28H50O2Si — CID 90741570

IUPAC2-[(8S,9S,10R,13S,14S,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]propan-1-ol
SMILESCC(CO)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H50O2Si/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/h9,19,21-25,29H,10-18H2,1-8H3/t19?,21?,22-,23+,24-,25-,27-,28+/m0/s1
InChIKeyZKHKDZHKGDTPLD-NHEWKGQTSA-N
MW446.79 g/mol
LogP7.58
Rot. Bonds4

About 2-[(8S,9S,10R,13S,14S,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]propan-1-ol

2-[(8S,9S,10R,13S,14S,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]propan-1-ol (PubChem CID 90741570) has the molecular formula C28H50O2Si and a molecular weight of 446.79 g/mol. Its IUPAC name is 2-[(8S,9S,10R,13S,14S,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]propan-1-ol.

Molecular Properties

Compound Name2-[(8S,9S,10R,13S,14S,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]propan-1-ol
PubChem CID90741570
Molecular FormulaC28H50O2Si
Molecular Weight446.79 g/mol
Exact Mass446.36
IUPAC Name2-[(8S,9S,10R,13S,14S,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]propan-1-ol
SMILESCC(CO)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H50O2Si/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/h9,19,21-25,29H,10-18H2,1-8H3/t19?,21?,22-,23+,24-,25-,27-,28+/m0/s1
InChIKeyZKHKDZHKGDTPLD-NHEWKGQTSA-N
XLogP7.58
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.79
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(8S,9S,10R,13S,14S,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]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(8S,9S,10R,13S,14S,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]propan-1-ol?
The IUPAC name of 2-[(8S,9S,10R,13S,14S,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]propan-1-ol (CID 90741570) is 2-[(8S,9S,10R,13S,14S,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]propan-1-ol.
What is the SMILES notation for 2-[(8S,9S,10R,13S,14S,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]propan-1-ol?
The canonical SMILES for 2-[(8S,9S,10R,13S,14S,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]propan-1-ol is CC(CO)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 2-[(8S,9S,10R,13S,14S,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]propan-1-ol?
The InChIKey is ZKHKDZHKGDTPLD-NHEWKGQTSA-N. The full InChI is InChI=1S/C28H50O2Si/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/h9,19,21-25,29H,10-18H2,1-8H3/t19?,21?,22-,23+,24-,25-,27-,28+/m0/s1.
What are the key properties of 2-[(8S,9S,10R,13S,14S,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]propan-1-ol?
2-[(8S,9S,10R,13S,14S,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]propan-1-ol has a molecular weight of 446.79 g/mol, XLogP of 7.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8S,9S,10R,13S,14S,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]propan-1-ol is sourced from PubChem (CID 90741570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).