(1S,3R,9S,10R,13S,14R,17S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-[(E)-4-hydroxy-3-methylbut-2-enoxy]ethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

C32H54O4Si — CID 10649910

IUPAC(1S,3R,9S,10R,13S,14R,17S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-[(E)-4-hydroxy-3-methylbut-2-enoxy]ethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC/C(=C\CO[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C)CO
InChIInChI=1S/C32H54O4Si/c1-21(20-33)15-17-35-22(2)26-12-13-27-25-11-10-23-18-24(34)19-29(36-37(8,9)30(3,4)5)32(23,7)28(25)14-16-31(26,27)6/h10-11,15,22,24,26-29,33-34H,12-14,16-20H2,1-9H3/b21-15+/t22-,24+,26+,27-,28-,29-,31+,32-/m0/s1
InChIKeyPETZTXMSIJWNTR-POHPSCKQSA-N
MW530.87 g/mol
LogP7.19
Rot. Bonds7

About (1S,3R,9S,10R,13S,14R,17S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-[(E)-4-hydroxy-3-methylbut-2-enoxy]ethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

(1S,3R,9S,10R,13S,14R,17S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-[(E)-4-hydroxy-3-methylbut-2-enoxy]ethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 10649910) has the molecular formula C32H54O4Si and a molecular weight of 530.87 g/mol. Its IUPAC name is (1S,3R,9S,10R,13S,14R,17S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-[(E)-4-hydroxy-3-methylbut-2-enoxy]ethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(1S,3R,9S,10R,13S,14R,17S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-[(E)-4-hydroxy-3-methylbut-2-enoxy]ethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID10649910
Molecular FormulaC32H54O4Si
Molecular Weight530.87 g/mol
Exact Mass530.38
IUPAC Name(1S,3R,9S,10R,13S,14R,17S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-[(E)-4-hydroxy-3-methylbut-2-enoxy]ethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC/C(=C\CO[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C)CO
InChIInChI=1S/C32H54O4Si/c1-21(20-33)15-17-35-22(2)26-12-13-27-25-11-10-23-18-24(34)19-29(36-37(8,9)30(3,4)5)32(23,7)28(25)14-16-31(26,27)6/h10-11,15,22,24,26-29,33-34H,12-14,16-20H2,1-9H3/b21-15+/t22-,24+,26+,27-,28-,29-,31+,32-/m0/s1
InChIKeyPETZTXMSIJWNTR-POHPSCKQSA-N
XLogP7.19
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.87
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,3R,9S,10R,13S,14R,17S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-[(E)-4-hydroxy-3-methylbut-2-enoxy]ethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,3R,9S,10R,13S,14R,17S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-[(E)-4-hydroxy-3-methylbut-2-enoxy]ethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (1S,3R,9S,10R,13S,14R,17S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-[(E)-4-hydroxy-3-methylbut-2-enoxy]ethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 10649910) is (1S,3R,9S,10R,13S,14R,17S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-[(E)-4-hydroxy-3-methylbut-2-enoxy]ethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (1S,3R,9S,10R,13S,14R,17S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-[(E)-4-hydroxy-3-methylbut-2-enoxy]ethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (1S,3R,9S,10R,13S,14R,17S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-[(E)-4-hydroxy-3-methylbut-2-enoxy]ethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is C/C(=C\CO[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C)CO.
What is the InChIKey of (1S,3R,9S,10R,13S,14R,17S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-[(E)-4-hydroxy-3-methylbut-2-enoxy]ethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is PETZTXMSIJWNTR-POHPSCKQSA-N. The full InChI is InChI=1S/C32H54O4Si/c1-21(20-33)15-17-35-22(2)26-12-13-27-25-11-10-23-18-24(34)19-29(36-37(8,9)30(3,4)5)32(23,7)28(25)14-16-31(26,27)6/h10-11,15,22,24,26-29,33-34H,12-14,16-20H2,1-9H3/b21-15+/t22-,24+,26+,27-,28-,29-,31+,32-/m0/s1.
What are the key properties of (1S,3R,9S,10R,13S,14R,17S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-[(E)-4-hydroxy-3-methylbut-2-enoxy]ethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
(1S,3R,9S,10R,13S,14R,17S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-[(E)-4-hydroxy-3-methylbut-2-enoxy]ethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 530.87 g/mol, XLogP of 7.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,9S,10R,13S,14R,17S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-[(E)-4-hydroxy-3-methylbut-2-enoxy]ethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 10649910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).