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

C47H86O5S2Si2 — CID 57254146

About (9S,10R,13S,14R,17R)-1,3-bis[[5-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-3-hydroxypentyl]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[[5-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-3-hydroxypentyl]sulfanyl]-17-ethyl-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one (PubChem CID 57254146) has the molecular formula C47H86O5S2Si2 and a molecular weight of 851.51 g/mol. Its IUPAC name is (9S,10R,13S,14R,17R)-1,3-bis[[5-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-3-hydroxypentyl]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[[5-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-3-hydroxypentyl]sulfanyl]-17-ethyl-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one
• PubChem CID: 57254146
• Molecular Formula: C47H86O5S2Si2
• Molecular Weight: 851.51 g/mol
• Exact Mass: 850.55
• IUPAC Name: (9S,10R,13S,14R,17R)-1,3-bis[[5-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-3-hydroxypentyl]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(O)(CC)CCO[Si](C)(C)C(C)(C)C)CC(SCCC(O)(CC)CCO[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C47H86O5S2Si2/c1-16-37-40(48)33-39-36-20-19-34-31-35(53-29-25-46(49,17-2)23-27-51-55(12,13)42(4,5)6)32-41(45(34,11)38(36)21-22-44(37,39)10)54-30-26-47(50,18-3)24-28-52-56(14,15)43(7,8)9/h19-20,35,37-39,41,49-50H,16-18,21-33H2,1-15H3/t35?,37-,38-,39-,41?,44+,45-,46?,47?/m0/s1
• InChIKey: PHJCHNUSEOQCPM-PELHXXRGSA-N
• XLogP: 12.77
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.51
LogP ≤ 5	12.77
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[[5-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-3-hydroxypentyl]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[[5-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-3-hydroxypentyl]sulfanyl]-17-ethyl-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one (CID 57254146) is (9S,10R,13S,14R,17R)-1,3-bis[[5-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-3-hydroxypentyl]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[[5-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-3-hydroxypentyl]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[[5-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-3-hydroxypentyl]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(O)(CC)CCO[Si](C)(C)C(C)(C)C)CC(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,13S,14R,17R)-1,3-bis[[5-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-3-hydroxypentyl]sulfanyl]-17-ethyl-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one?

The InChIKey is PHJCHNUSEOQCPM-PELHXXRGSA-N. The full InChI is InChI=1S/C47H86O5S2Si2/c1-16-37-40(48)33-39-36-20-19-34-31-35(53-29-25-46(49,17-2)23-27-51-55(12,13)42(4,5)6)32-41(45(34,11)38(36)21-22-44(37,39)10)54-30-26-47(50,18-3)24-28-52-56(14,15)43(7,8)9/h19-20,35,37-39,41,49-50H,16-18,21-33H2,1-15H3/t35?,37-,38-,39-,41?,44+,45-,46?,47?/m0/s1.

What are the key properties of (9S,10R,13S,14R,17R)-1,3-bis[[5-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-3-hydroxypentyl]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[[5-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-3-hydroxypentyl]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 851.51 g/mol, XLogP of 12.77, 19 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[[5-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-3-hydroxypentyl]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 57254146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).