(9S,10R,13R,14R,17S)-1,3-bis[[5-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-3-hydroxypentyl]sulfanyl]-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-ol

C47H88O5S2Si2 — CID 57078572

About (9S,10R,13R,14R,17S)-1,3-bis[[5-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-3-hydroxypentyl]sulfanyl]-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-ol

(9S,10R,13R,14R,17S)-1,3-bis[[5-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-3-hydroxypentyl]sulfanyl]-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-ol (PubChem CID 57078572) has the molecular formula C47H88O5S2Si2 and a molecular weight of 853.52 g/mol. Its IUPAC name is (9S,10R,13R,14R,17S)-1,3-bis[[5-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-3-hydroxypentyl]sulfanyl]-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-ol.

Molecular Properties

• Compound Name: (9S,10R,13R,14R,17S)-1,3-bis[[5-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-3-hydroxypentyl]sulfanyl]-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-ol
• PubChem CID: 57078572
• Molecular Formula: C47H88O5S2Si2
• Molecular Weight: 853.52 g/mol
• Exact Mass: 852.56
• IUPAC Name: (9S,10R,13R,14R,17S)-1,3-bis[[5-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-3-hydroxypentyl]sulfanyl]-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-ol
• SMILES: CC[C@H]1CC[C@H]2C3=CC=C4CC(SCCC(O)(CC)CCO[Si](C)(C)C(C)(C)C)C(O)C(SCCC(O)(CC)CCO[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C47H88O5S2Si2/c1-16-34-20-22-37-36-21-19-35-33-39(53-31-27-46(49,17-2)25-29-51-55(12,13)42(4,5)6)40(48)41(45(35,11)38(36)23-24-44(34,37)10)54-32-28-47(50,18-3)26-30-52-56(14,15)43(7,8)9/h19,21,34,37-41,48-50H,16-18,20,22-33H2,1-15H3/t34-,37-,38-,39?,40?,41?,44+,45-,46?,47?/m0/s1
• InChIKey: XSPJZGOGSPKWRK-PNTZKHFKSA-N
• XLogP: 12.57
• TPSA: 79.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.52
LogP ≤ 5	12.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (9S,10R,13R,14R,17S)-1,3-bis[[5-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-3-hydroxypentyl]sulfanyl]-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-ol?

The IUPAC name of (9S,10R,13R,14R,17S)-1,3-bis[[5-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-3-hydroxypentyl]sulfanyl]-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-ol (CID 57078572) is (9S,10R,13R,14R,17S)-1,3-bis[[5-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-3-hydroxypentyl]sulfanyl]-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-ol.

What is the SMILES notation for (9S,10R,13R,14R,17S)-1,3-bis[[5-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-3-hydroxypentyl]sulfanyl]-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-ol?

The canonical SMILES for (9S,10R,13R,14R,17S)-1,3-bis[[5-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-3-hydroxypentyl]sulfanyl]-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-ol is CC[C@H]1CC[C@H]2C3=CC=C4CC(SCCC(O)(CC)CCO[Si](C)(C)C(C)(C)C)C(O)C(SCCC(O)(CC)CCO[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (9S,10R,13R,14R,17S)-1,3-bis[[5-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-3-hydroxypentyl]sulfanyl]-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-ol?

The InChIKey is XSPJZGOGSPKWRK-PNTZKHFKSA-N. The full InChI is InChI=1S/C47H88O5S2Si2/c1-16-34-20-22-37-36-21-19-35-33-39(53-31-27-46(49,17-2)25-29-51-55(12,13)42(4,5)6)40(48)41(45(35,11)38(36)23-24-44(34,37)10)54-32-28-47(50,18-3)26-30-52-56(14,15)43(7,8)9/h19,21,34,37-41,48-50H,16-18,20,22-33H2,1-15H3/t34-,37-,38-,39?,40?,41?,44+,45-,46?,47?/m0/s1.

What are the key properties of (9S,10R,13R,14R,17S)-1,3-bis[[5-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-3-hydroxypentyl]sulfanyl]-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-ol?

(9S,10R,13R,14R,17S)-1,3-bis[[5-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-3-hydroxypentyl]sulfanyl]-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-ol has a molecular weight of 853.52 g/mol, XLogP of 12.57, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (9S,10R,13R,14R,17S)-1,3-bis[[5-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-3-hydroxypentyl]sulfanyl]-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-ol is sourced from PubChem (CID 57078572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).