(11S,13S,14S,17S)-13-ethyl-3-methoxy-17-[(2-methylpropan-2-yl)oxy]-11-(trimethylsilylmethyl)-4,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-ol

C28H48O3Si — CID 71572662

IUPAC(11S,13S,14S,17S)-13-ethyl-3-methoxy-17-[(2-methylpropan-2-yl)oxy]-11-(trimethylsilylmethyl)-4,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-ol
SMILESCC[C@]12C[C@@](O)(C[Si](C)(C)C)C3C4=C(CCC3[C@@H]1CC[C@@H]2OC(C)(C)C)CC(OC)=CC4
InChIInChI=1S/C28H48O3Si/c1-9-27-17-28(29,18-32(6,7)8)25-21-13-11-20(30-5)16-19(21)10-12-22(25)23(27)14-15-24(27)31-26(2,3)4/h11,22-25,29H,9-10,12-18H2,1-8H3/t22?,23-,24-,25?,27-,28+/m0/s1
InChIKeyMDYRCZZKGJUVMC-QKRUQEMSSA-N
MW460.78 g/mol
LogP7.10
Rot. Bonds5

About (11S,13S,14S,17S)-13-ethyl-3-methoxy-17-[(2-methylpropan-2-yl)oxy]-11-(trimethylsilylmethyl)-4,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-ol

(11S,13S,14S,17S)-13-ethyl-3-methoxy-17-[(2-methylpropan-2-yl)oxy]-11-(trimethylsilylmethyl)-4,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-ol (PubChem CID 71572662) has the molecular formula C28H48O3Si and a molecular weight of 460.78 g/mol. Its IUPAC name is (11S,13S,14S,17S)-13-ethyl-3-methoxy-17-[(2-methylpropan-2-yl)oxy]-11-(trimethylsilylmethyl)-4,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-ol.

Molecular Properties

Compound Name(11S,13S,14S,17S)-13-ethyl-3-methoxy-17-[(2-methylpropan-2-yl)oxy]-11-(trimethylsilylmethyl)-4,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-ol
PubChem CID71572662
Molecular FormulaC28H48O3Si
Molecular Weight460.78 g/mol
Exact Mass460.34
IUPAC Name(11S,13S,14S,17S)-13-ethyl-3-methoxy-17-[(2-methylpropan-2-yl)oxy]-11-(trimethylsilylmethyl)-4,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-ol
SMILESCC[C@]12C[C@@](O)(C[Si](C)(C)C)C3C4=C(CCC3[C@@H]1CC[C@@H]2OC(C)(C)C)CC(OC)=CC4
InChIInChI=1S/C28H48O3Si/c1-9-27-17-28(29,18-32(6,7)8)25-21-13-11-20(30-5)16-19(21)10-12-22(25)23(27)14-15-24(27)31-26(2,3)4/h11,22-25,29H,9-10,12-18H2,1-8H3/t22?,23-,24-,25?,27-,28+/m0/s1
InChIKeyMDYRCZZKGJUVMC-QKRUQEMSSA-N
XLogP7.10
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.78
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (11S,13S,14S,17S)-13-ethyl-3-methoxy-17-[(2-methylpropan-2-yl)oxy]-11-(trimethylsilylmethyl)-4,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S,13S,14S,17S)-13-ethyl-3-methoxy-17-[(2-methylpropan-2-yl)oxy]-11-(trimethylsilylmethyl)-4,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-ol?
The IUPAC name of (11S,13S,14S,17S)-13-ethyl-3-methoxy-17-[(2-methylpropan-2-yl)oxy]-11-(trimethylsilylmethyl)-4,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-ol (CID 71572662) is (11S,13S,14S,17S)-13-ethyl-3-methoxy-17-[(2-methylpropan-2-yl)oxy]-11-(trimethylsilylmethyl)-4,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-ol.
What is the SMILES notation for (11S,13S,14S,17S)-13-ethyl-3-methoxy-17-[(2-methylpropan-2-yl)oxy]-11-(trimethylsilylmethyl)-4,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-ol?
The canonical SMILES for (11S,13S,14S,17S)-13-ethyl-3-methoxy-17-[(2-methylpropan-2-yl)oxy]-11-(trimethylsilylmethyl)-4,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-ol is CC[C@]12C[C@@](O)(C[Si](C)(C)C)C3C4=C(CCC3[C@@H]1CC[C@@H]2OC(C)(C)C)CC(OC)=CC4.
What is the InChIKey of (11S,13S,14S,17S)-13-ethyl-3-methoxy-17-[(2-methylpropan-2-yl)oxy]-11-(trimethylsilylmethyl)-4,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-ol?
The InChIKey is MDYRCZZKGJUVMC-QKRUQEMSSA-N. The full InChI is InChI=1S/C28H48O3Si/c1-9-27-17-28(29,18-32(6,7)8)25-21-13-11-20(30-5)16-19(21)10-12-22(25)23(27)14-15-24(27)31-26(2,3)4/h11,22-25,29H,9-10,12-18H2,1-8H3/t22?,23-,24-,25?,27-,28+/m0/s1.
What are the key properties of (11S,13S,14S,17S)-13-ethyl-3-methoxy-17-[(2-methylpropan-2-yl)oxy]-11-(trimethylsilylmethyl)-4,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-ol?
(11S,13S,14S,17S)-13-ethyl-3-methoxy-17-[(2-methylpropan-2-yl)oxy]-11-(trimethylsilylmethyl)-4,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-ol has a molecular weight of 460.78 g/mol, XLogP of 7.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,13S,14S,17S)-13-ethyl-3-methoxy-17-[(2-methylpropan-2-yl)oxy]-11-(trimethylsilylmethyl)-4,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-ol is sourced from PubChem (CID 71572662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).