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

C45H82O5S2Si2 — CID 57143575

IUPAC(9S,10R,13S,14R,17R)-1,3-bis[[5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylpentyl]sulfanyl]-17-ethyl-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one
SMILESCC[C@H]1C(=O)C[C@H]2C3=CC=C4CC(SCCCC(C)(O)CO[Si](C)(C)C(C)(C)C)CC(SCCCC(C)(O)CO[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C45H82O5S2Si2/c1-16-35-38(46)29-37-34-20-19-32-27-33(51-25-17-22-42(8,47)30-49-53(12,13)40(2,3)4)28-39(45(32,11)36(34)21-24-44(35,37)10)52-26-18-23-43(9,48)31-50-54(14,15)41(5,6)7/h19-20,33,35-37,39,47-48H,16-18,21-31H2,1-15H3/t33?,35-,36-,37-,39?,42?,43?,44+,45-/m0/s1
InChIKeyBOWZNOVNHYASGY-LDZSHCEASA-N
MW823.45 g/mol
LogP11.99
Rot. Bonds17

About (9S,10R,13S,14R,17R)-1,3-bis[[5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylpentyl]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-4-hydroxy-4-methylpentyl]sulfanyl]-17-ethyl-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one (PubChem CID 57143575) has the molecular formula C45H82O5S2Si2 and a molecular weight of 823.45 g/mol. Its IUPAC name is (9S,10R,13S,14R,17R)-1,3-bis[[5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylpentyl]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-4-hydroxy-4-methylpentyl]sulfanyl]-17-ethyl-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one
PubChem CID57143575
Molecular FormulaC45H82O5S2Si2
Molecular Weight823.45 g/mol
Exact Mass822.51
IUPAC Name(9S,10R,13S,14R,17R)-1,3-bis[[5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylpentyl]sulfanyl]-17-ethyl-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one
SMILESCC[C@H]1C(=O)C[C@H]2C3=CC=C4CC(SCCCC(C)(O)CO[Si](C)(C)C(C)(C)C)CC(SCCCC(C)(O)CO[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C45H82O5S2Si2/c1-16-35-38(46)29-37-34-20-19-32-27-33(51-25-17-22-42(8,47)30-49-53(12,13)40(2,3)4)28-39(45(32,11)36(34)21-24-44(35,37)10)52-26-18-23-43(9,48)31-50-54(14,15)41(5,6)7/h19-20,33,35-37,39,47-48H,16-18,21-31H2,1-15H3/t33?,35-,36-,37-,39?,42?,43?,44+,45-/m0/s1
InChIKeyBOWZNOVNHYASGY-LDZSHCEASA-N
XLogP11.99
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.45
LogP ≤ 511.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (9S,10R,13S,14R,17R)-1,3-bis[[5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylpentyl]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-4-hydroxy-4-methylpentyl]sulfanyl]-17-ethyl-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one (CID 57143575) is (9S,10R,13S,14R,17R)-1,3-bis[[5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylpentyl]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-4-hydroxy-4-methylpentyl]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-4-hydroxy-4-methylpentyl]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(SCCCC(C)(O)CO[Si](C)(C)C(C)(C)C)CC(SCCCC(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[[5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylpentyl]sulfanyl]-17-ethyl-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one?
The InChIKey is BOWZNOVNHYASGY-LDZSHCEASA-N. The full InChI is InChI=1S/C45H82O5S2Si2/c1-16-35-38(46)29-37-34-20-19-32-27-33(51-25-17-22-42(8,47)30-49-53(12,13)40(2,3)4)28-39(45(32,11)36(34)21-24-44(35,37)10)52-26-18-23-43(9,48)31-50-54(14,15)41(5,6)7/h19-20,33,35-37,39,47-48H,16-18,21-31H2,1-15H3/t33?,35-,36-,37-,39?,42?,43?,44+,45-/m0/s1.
What are the key properties of (9S,10R,13S,14R,17R)-1,3-bis[[5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylpentyl]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-4-hydroxy-4-methylpentyl]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 823.45 g/mol, XLogP of 11.99, 17 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-4-hydroxy-4-methylpentyl]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 57143575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).