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

C43H78O5S2Si2 — CID 57291298

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

(9S,10R,13S,14R,17R)-1,3-bis[[4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methylbutyl]sulfanyl]-17-ethyl-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one (PubChem CID 57291298) has the molecular formula C43H78O5S2Si2 and a molecular weight of 795.40 g/mol. Its IUPAC name is (9S,10R,13S,14R,17R)-1,3-bis[[4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methylbutyl]sulfanyl]-17-ethyl-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one.

Molecular Properties

• Compound Name: (9S,10R,13S,14R,17R)-1,3-bis[[4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methylbutyl]sulfanyl]-17-ethyl-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one
• PubChem CID: 57291298
• Molecular Formula: C43H78O5S2Si2
• Molecular Weight: 795.40 g/mol
• Exact Mass: 794.48
• IUPAC Name: (9S,10R,13S,14R,17R)-1,3-bis[[4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methylbutyl]sulfanyl]-17-ethyl-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one
• SMILES: CC[C@H]1C(=O)C[C@H]2C3=CC=C4CC(SCCC(C)(O)CO[Si](C)(C)C(C)(C)C)CC(SCCC(C)(O)CO[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C43H78O5S2Si2/c1-16-33-36(44)27-35-32-18-17-30-25-31(49-23-21-40(8,45)28-47-51(12,13)38(2,3)4)26-37(43(30,11)34(32)19-20-42(33,35)10)50-24-22-41(9,46)29-48-52(14,15)39(5,6)7/h17-18,31,33-35,37,45-46H,16,19-29H2,1-15H3/t31?,33-,34-,35-,37?,40?,41?,42+,43-/m0/s1
• InChIKey: BCAFQVPYENUYQZ-PMNBOKRBSA-N
• XLogP: 11.21
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.40
LogP ≤ 5	11.21
H-Bond Donors ≤ 5	2
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,13S,14R,17R)-1,3-bis[[4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methylbutyl]sulfanyl]-17-ethyl-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one?

The IUPAC name of (9S,10R,13S,14R,17R)-1,3-bis[[4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methylbutyl]sulfanyl]-17-ethyl-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one (CID 57291298) is (9S,10R,13S,14R,17R)-1,3-bis[[4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methylbutyl]sulfanyl]-17-ethyl-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one.

What is the SMILES notation for (9S,10R,13S,14R,17R)-1,3-bis[[4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methylbutyl]sulfanyl]-17-ethyl-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one?

The canonical SMILES for (9S,10R,13S,14R,17R)-1,3-bis[[4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methylbutyl]sulfanyl]-17-ethyl-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one is CC[C@H]1C(=O)C[C@H]2C3=CC=C4CC(SCCC(C)(O)CO[Si](C)(C)C(C)(C)C)CC(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,13S,14R,17R)-1,3-bis[[4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methylbutyl]sulfanyl]-17-ethyl-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one?

The InChIKey is BCAFQVPYENUYQZ-PMNBOKRBSA-N. The full InChI is InChI=1S/C43H78O5S2Si2/c1-16-33-36(44)27-35-32-18-17-30-25-31(49-23-21-40(8,45)28-47-51(12,13)38(2,3)4)26-37(43(30,11)34(32)19-20-42(33,35)10)50-24-22-41(9,46)29-48-52(14,15)39(5,6)7/h17-18,31,33-35,37,45-46H,16,19-29H2,1-15H3/t31?,33-,34-,35-,37?,40?,41?,42+,43-/m0/s1.

What are the key properties of (9S,10R,13S,14R,17R)-1,3-bis[[4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methylbutyl]sulfanyl]-17-ethyl-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one?

(9S,10R,13S,14R,17R)-1,3-bis[[4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methylbutyl]sulfanyl]-17-ethyl-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one has a molecular weight of 795.40 g/mol, XLogP of 11.21, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (9S,10R,13S,14R,17R)-1,3-bis[[4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methylbutyl]sulfanyl]-17-ethyl-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one is sourced from PubChem (CID 57291298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).