[(5S,10S,13S,16R,17S)-16-cyano-13-methyl-17-phenylsulfanylcarbonyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] acetate

C28H35NO3S — CID 134905401

IUPAC[(5S,10S,13S,16R,17S)-16-cyano-13-methyl-17-phenylsulfanylcarbonyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)OC1CC[C@@H]2C3CC[C@@]4(C)C(C[C@@H](C#N)[C@@H]4C(=O)Sc4ccccc4)C3CC[C@H]2C1
InChIInChI=1S/C28H35NO3S/c1-17(30)32-20-9-11-22-18(14-20)8-10-24-23(22)12-13-28(2)25(24)15-19(16-29)26(28)27(31)33-21-6-4-3-5-7-21/h3-7,18-20,22-26H,8-15H2,1-2H3/t18-,19-,20?,22-,23?,24?,25?,26+,28-/m0/s1
InChIKeyOTHNTBLBISPBRX-JWGCINCBSA-N
MW465.66 g/mol
LogP6.26
Rot. Bonds3

About [(5S,10S,13S,16R,17S)-16-cyano-13-methyl-17-phenylsulfanylcarbonyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] acetate

[(5S,10S,13S,16R,17S)-16-cyano-13-methyl-17-phenylsulfanylcarbonyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 134905401) has the molecular formula C28H35NO3S and a molecular weight of 465.66 g/mol. Its IUPAC name is [(5S,10S,13S,16R,17S)-16-cyano-13-methyl-17-phenylsulfanylcarbonyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(5S,10S,13S,16R,17S)-16-cyano-13-methyl-17-phenylsulfanylcarbonyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID134905401
Molecular FormulaC28H35NO3S
Molecular Weight465.66 g/mol
Exact Mass465.23
IUPAC Name[(5S,10S,13S,16R,17S)-16-cyano-13-methyl-17-phenylsulfanylcarbonyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)OC1CC[C@@H]2C3CC[C@@]4(C)C(C[C@@H](C#N)[C@@H]4C(=O)Sc4ccccc4)C3CC[C@H]2C1
InChIInChI=1S/C28H35NO3S/c1-17(30)32-20-9-11-22-18(14-20)8-10-24-23(22)12-13-28(2)25(24)15-19(16-29)26(28)27(31)33-21-6-4-3-5-7-21/h3-7,18-20,22-26H,8-15H2,1-2H3/t18-,19-,20?,22-,23?,24?,25?,26+,28-/m0/s1
InChIKeyOTHNTBLBISPBRX-JWGCINCBSA-N
XLogP6.26
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.66
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(5S,10S,13S,16R,17S)-16-cyano-13-methyl-17-phenylsulfanylcarbonyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5S,10S,13S,16R,17S)-16-cyano-13-methyl-17-phenylsulfanylcarbonyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(5S,10S,13S,16R,17S)-16-cyano-13-methyl-17-phenylsulfanylcarbonyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 134905401) is [(5S,10S,13S,16R,17S)-16-cyano-13-methyl-17-phenylsulfanylcarbonyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(5S,10S,13S,16R,17S)-16-cyano-13-methyl-17-phenylsulfanylcarbonyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(5S,10S,13S,16R,17S)-16-cyano-13-methyl-17-phenylsulfanylcarbonyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] acetate is CC(=O)OC1CC[C@@H]2C3CC[C@@]4(C)C(C[C@@H](C#N)[C@@H]4C(=O)Sc4ccccc4)C3CC[C@H]2C1.
What is the InChIKey of [(5S,10S,13S,16R,17S)-16-cyano-13-methyl-17-phenylsulfanylcarbonyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is OTHNTBLBISPBRX-JWGCINCBSA-N. The full InChI is InChI=1S/C28H35NO3S/c1-17(30)32-20-9-11-22-18(14-20)8-10-24-23(22)12-13-28(2)25(24)15-19(16-29)26(28)27(31)33-21-6-4-3-5-7-21/h3-7,18-20,22-26H,8-15H2,1-2H3/t18-,19-,20?,22-,23?,24?,25?,26+,28-/m0/s1.
What are the key properties of [(5S,10S,13S,16R,17S)-16-cyano-13-methyl-17-phenylsulfanylcarbonyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(5S,10S,13S,16R,17S)-16-cyano-13-methyl-17-phenylsulfanylcarbonyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 465.66 g/mol, XLogP of 6.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,10S,13S,16R,17S)-16-cyano-13-methyl-17-phenylsulfanylcarbonyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 134905401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).