[(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-phenylsulfanylcarbonyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C28H36O3S — CID 134871063

IUPAC[(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-phenylsulfanylcarbonyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(C(=O)Sc4ccccc4)=CC[C@@H]32)C1
InChIInChI=1S/C28H36O3S/c1-18(29)31-20-13-15-27(2)19(17-20)9-10-22-23-11-12-25(28(23,3)16-14-24(22)27)26(30)32-21-7-5-4-6-8-21/h4-8,12,19-20,22-24H,9-11,13-17H2,1-3H3/t19-,20-,22-,23-,24-,27-,28-/m0/s1
InChIKeySPOUDGLPIQORNG-VVSACZGGSA-N
MW452.66 g/mol
LogP6.82
Rot. Bonds3

About [(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-phenylsulfanylcarbonyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-phenylsulfanylcarbonyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 134871063) has the molecular formula C28H36O3S and a molecular weight of 452.66 g/mol. Its IUPAC name is [(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-phenylsulfanylcarbonyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-phenylsulfanylcarbonyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID134871063
Molecular FormulaC28H36O3S
Molecular Weight452.66 g/mol
Exact Mass452.24
IUPAC Name[(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-phenylsulfanylcarbonyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(C(=O)Sc4ccccc4)=CC[C@@H]32)C1
InChIInChI=1S/C28H36O3S/c1-18(29)31-20-13-15-27(2)19(17-20)9-10-22-23-11-12-25(28(23,3)16-14-24(22)27)26(30)32-21-7-5-4-6-8-21/h4-8,12,19-20,22-24H,9-11,13-17H2,1-3H3/t19-,20-,22-,23-,24-,27-,28-/m0/s1
InChIKeySPOUDGLPIQORNG-VVSACZGGSA-N
XLogP6.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.66
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-phenylsulfanylcarbonyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-phenylsulfanylcarbonyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 134871063) is [(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-phenylsulfanylcarbonyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-phenylsulfanylcarbonyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-phenylsulfanylcarbonyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(C(=O)Sc4ccccc4)=CC[C@@H]32)C1.
What is the InChIKey of [(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-phenylsulfanylcarbonyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is SPOUDGLPIQORNG-VVSACZGGSA-N. The full InChI is InChI=1S/C28H36O3S/c1-18(29)31-20-13-15-27(2)19(17-20)9-10-22-23-11-12-25(28(23,3)16-14-24(22)27)26(30)32-21-7-5-4-6-8-21/h4-8,12,19-20,22-24H,9-11,13-17H2,1-3H3/t19-,20-,22-,23-,24-,27-,28-/m0/s1.
What are the key properties of [(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-phenylsulfanylcarbonyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-phenylsulfanylcarbonyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 452.66 g/mol, XLogP of 6.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-phenylsulfanylcarbonyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 134871063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).