(13S)-3-ethoxy-13-ethyl-11-hydroxy-11-(trimethylsilylmethyl)-1,2,7,8,9,10,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one;(13R,17S)-3-ethoxy-11-ethyl-17-(2-trimethylsilylethynyl)-13-(trimethylsilylmethyl)-1,2,7,8,9,10,12,14,15,16-decahydrocyclopenta[a]phenanthrene-11,17-diol

C55H90O6Si3 — CID 157117747

About (13S)-3-ethoxy-13-ethyl-11-hydroxy-11-(trimethylsilylmethyl)-1,2,7,8,9,10,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one;(13R,17S)-3-ethoxy-11-ethyl-17-(2-trimethylsilylethynyl)-13-(trimethylsilylmethyl)-1,2,7,8,9,10,12,14,15,16-decahydrocyclopenta[a]phenanthrene-11,17-diol

(13S)-3-ethoxy-13-ethyl-11-hydroxy-11-(trimethylsilylmethyl)-1,2,7,8,9,10,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one;(13R,17S)-3-ethoxy-11-ethyl-17-(2-trimethylsilylethynyl)-13-(trimethylsilylmethyl)-1,2,7,8,9,10,12,14,15,16-decahydrocyclopenta[a]phenanthrene-11,17-diol (PubChem CID 157117747) has the molecular formula C55H90O6Si3 and a molecular weight of 931.58 g/mol. Its IUPAC name is (13S)-3-ethoxy-13-ethyl-11-hydroxy-11-(trimethylsilylmethyl)-1,2,7,8,9,10,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one;(13R,17S)-3-ethoxy-11-ethyl-17-(2-trimethylsilylethynyl)-13-(trimethylsilylmethyl)-1,2,7,8,9,10,12,14,15,16-decahydrocyclopenta[a]phenanthrene-11,17-diol.

Molecular Properties

• Compound Name: (13S)-3-ethoxy-13-ethyl-11-hydroxy-11-(trimethylsilylmethyl)-1,2,7,8,9,10,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one;(13R,17S)-3-ethoxy-11-ethyl-17-(2-trimethylsilylethynyl)-13-(trimethylsilylmethyl)-1,2,7,8,9,10,12,14,15,16-decahydrocyclopenta[a]phenanthrene-11,17-diol
• PubChem CID: 157117747
• Molecular Formula: C55H90O6Si3
• Molecular Weight: 931.58 g/mol
• Exact Mass: 930.60
• IUPAC Name: (13S)-3-ethoxy-13-ethyl-11-hydroxy-11-(trimethylsilylmethyl)-1,2,7,8,9,10,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one;(13R,17S)-3-ethoxy-11-ethyl-17-(2-trimethylsilylethynyl)-13-(trimethylsilylmethyl)-1,2,7,8,9,10,12,14,15,16-decahydrocyclopenta[a]phenanthrene-11,17-diol
• SMILES: CCOC1=CC2=CCC3C(C2CC1)C(O)(CC)C[C@@]1(C[Si](C)(C)C)C3CC[C@@]1(O)C#C[Si](C)(C)C.CCOC1=CC2=CCC3C(C2CC1)C(O)(C[Si](C)(C)C)C[C@]1(CC)C(=O)CCC31
• InChI: InChI=1S/C30H50O3Si2.C25H40O3Si/c1-9-29(31)20-28(21-35(6,7)8)26(15-16-30(28,32)17-18-34(3,4)5)25-13-11-22-19-23(33-10-2)12-14-24(22)27(25)29;1-6-24-15-25(27,16-29(3,4)5)23-19-11-9-18(28-7-2)14-17(19)8-10-20(23)21(24)12-13-22(24)26/h11,19,24-27,31-32H,9-10,12-16,20-21H2,1-8H3;8,14,19-21,23,27H,6-7,9-13,15-16H2,1-5H3/t24?,25?,26?,27?,28-,29?,30-;19?,20?,21?,23?,24-,25?/m10/s1
• InChIKey: AHPHJKYEQJAANK-PZWNZPJZSA-N
• XLogP: 12.50
• TPSA: 96.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.58
LogP ≤ 5	12.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (13S)-3-ethoxy-13-ethyl-11-hydroxy-11-(trimethylsilylmethyl)-1,2,7,8,9,10,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one;(13R,17S)-3-ethoxy-11-ethyl-17-(2-trimethylsilylethynyl)-13-(trimethylsilylmethyl)-1,2,7,8,9,10,12,14,15,16-decahydrocyclopenta[a]phenanthrene-11,17-diol?

The IUPAC name of (13S)-3-ethoxy-13-ethyl-11-hydroxy-11-(trimethylsilylmethyl)-1,2,7,8,9,10,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one;(13R,17S)-3-ethoxy-11-ethyl-17-(2-trimethylsilylethynyl)-13-(trimethylsilylmethyl)-1,2,7,8,9,10,12,14,15,16-decahydrocyclopenta[a]phenanthrene-11,17-diol (CID 157117747) is (13S)-3-ethoxy-13-ethyl-11-hydroxy-11-(trimethylsilylmethyl)-1,2,7,8,9,10,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one;(13R,17S)-3-ethoxy-11-ethyl-17-(2-trimethylsilylethynyl)-13-(trimethylsilylmethyl)-1,2,7,8,9,10,12,14,15,16-decahydrocyclopenta[a]phenanthrene-11,17-diol.

What is the SMILES notation for (13S)-3-ethoxy-13-ethyl-11-hydroxy-11-(trimethylsilylmethyl)-1,2,7,8,9,10,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one;(13R,17S)-3-ethoxy-11-ethyl-17-(2-trimethylsilylethynyl)-13-(trimethylsilylmethyl)-1,2,7,8,9,10,12,14,15,16-decahydrocyclopenta[a]phenanthrene-11,17-diol?

The canonical SMILES for (13S)-3-ethoxy-13-ethyl-11-hydroxy-11-(trimethylsilylmethyl)-1,2,7,8,9,10,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one;(13R,17S)-3-ethoxy-11-ethyl-17-(2-trimethylsilylethynyl)-13-(trimethylsilylmethyl)-1,2,7,8,9,10,12,14,15,16-decahydrocyclopenta[a]phenanthrene-11,17-diol is CCOC1=CC2=CCC3C(C2CC1)C(O)(CC)C[C@@]1(C[Si](C)(C)C)C3CC[C@@]1(O)C#C[Si](C)(C)C.CCOC1=CC2=CCC3C(C2CC1)C(O)(C[Si](C)(C)C)C[C@]1(CC)C(=O)CCC31.

What is the InChIKey of (13S)-3-ethoxy-13-ethyl-11-hydroxy-11-(trimethylsilylmethyl)-1,2,7,8,9,10,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one;(13R,17S)-3-ethoxy-11-ethyl-17-(2-trimethylsilylethynyl)-13-(trimethylsilylmethyl)-1,2,7,8,9,10,12,14,15,16-decahydrocyclopenta[a]phenanthrene-11,17-diol?

The InChIKey is AHPHJKYEQJAANK-PZWNZPJZSA-N. The full InChI is InChI=1S/C30H50O3Si2.C25H40O3Si/c1-9-29(31)20-28(21-35(6,7)8)26(15-16-30(28,32)17-18-34(3,4)5)25-13-11-22-19-23(33-10-2)12-14-24(22)27(25)29;1-6-24-15-25(27,16-29(3,4)5)23-19-11-9-18(28-7-2)14-17(19)8-10-20(23)21(24)12-13-22(24)26/h11,19,24-27,31-32H,9-10,12-16,20-21H2,1-8H3;8,14,19-21,23,27H,6-7,9-13,15-16H2,1-5H3/t24?,25?,26?,27?,28-,29?,30-;19?,20?,21?,23?,24-,25?/m10/s1.

What are the key properties of (13S)-3-ethoxy-13-ethyl-11-hydroxy-11-(trimethylsilylmethyl)-1,2,7,8,9,10,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one;(13R,17S)-3-ethoxy-11-ethyl-17-(2-trimethylsilylethynyl)-13-(trimethylsilylmethyl)-1,2,7,8,9,10,12,14,15,16-decahydrocyclopenta[a]phenanthrene-11,17-diol?

(13S)-3-ethoxy-13-ethyl-11-hydroxy-11-(trimethylsilylmethyl)-1,2,7,8,9,10,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one;(13R,17S)-3-ethoxy-11-ethyl-17-(2-trimethylsilylethynyl)-13-(trimethylsilylmethyl)-1,2,7,8,9,10,12,14,15,16-decahydrocyclopenta[a]phenanthrene-11,17-diol has a molecular weight of 931.58 g/mol, XLogP of 12.50, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (13S)-3-ethoxy-13-ethyl-11-hydroxy-11-(trimethylsilylmethyl)-1,2,7,8,9,10,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one;(13R,17S)-3-ethoxy-11-ethyl-17-(2-trimethylsilylethynyl)-13-(trimethylsilylmethyl)-1,2,7,8,9,10,12,14,15,16-decahydrocyclopenta[a]phenanthrene-11,17-diol is sourced from PubChem (CID 157117747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).