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

C43H80O5S2Si2 — CID 57008576

About (9S,10R,13R,14R,17S)-1,3-bis[[4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methylbutyl]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[[4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methylbutyl]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 57008576) has the molecular formula C43H80O5S2Si2 and a molecular weight of 797.41 g/mol. Its IUPAC name is (9S,10R,13R,14R,17S)-1,3-bis[[4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methylbutyl]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[[4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methylbutyl]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: 57008576
• Molecular Formula: C43H80O5S2Si2
• Molecular Weight: 797.41 g/mol
• Exact Mass: 796.50
• IUPAC Name: (9S,10R,13R,14R,17S)-1,3-bis[[4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methylbutyl]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(C)(O)CO[Si](C)(C)C(C)(C)C)C(O)C(SCCC(C)(O)CO[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C43H80O5S2Si2/c1-16-30-18-20-33-32-19-17-31-27-35(49-25-23-40(8,45)28-47-51(12,13)38(2,3)4)36(44)37(43(31,11)34(32)21-22-42(30,33)10)50-26-24-41(9,46)29-48-52(14,15)39(5,6)7/h17,19,30,33-37,44-46H,16,18,20-29H2,1-15H3/t30-,33-,34-,35?,36?,37?,40?,41?,42+,43-/m0/s1
• InChIKey: ORWCOIUVEPODDT-HHOSWPLJSA-N
• XLogP: 11.01
• TPSA: 79.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.41
LogP ≤ 5	11.01
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[[4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methylbutyl]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[[4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methylbutyl]sulfanyl]-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-ol (CID 57008576) is (9S,10R,13R,14R,17S)-1,3-bis[[4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methylbutyl]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[[4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methylbutyl]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[[4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methylbutyl]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(C)(O)CO[Si](C)(C)C(C)(C)C)C(O)C(SCCC(C)(O)CO[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[[4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methylbutyl]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 ORWCOIUVEPODDT-HHOSWPLJSA-N. The full InChI is InChI=1S/C43H80O5S2Si2/c1-16-30-18-20-33-32-19-17-31-27-35(49-25-23-40(8,45)28-47-51(12,13)38(2,3)4)36(44)37(43(31,11)34(32)21-22-42(30,33)10)50-26-24-41(9,46)29-48-52(14,15)39(5,6)7/h17,19,30,33-37,44-46H,16,18,20-29H2,1-15H3/t30-,33-,34-,35?,36?,37?,40?,41?,42+,43-/m0/s1.

What are the key properties of (9S,10R,13R,14R,17S)-1,3-bis[[4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methylbutyl]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[[4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methylbutyl]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 797.41 g/mol, XLogP of 11.01, 15 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[[4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methylbutyl]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 57008576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).