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

C29H37NO3S — CID 134916715

IUPAC[(3S,5S,8R,9S,10S,13S,14S,16R,17S)-16-cyano-10,13-dimethyl-17-phenylsulfanylcarbonyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-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@H]3C[C@@H](C#N)[C@@H]2C(=O)Sc2ccccc2)C1
InChIInChI=1S/C29H37NO3S/c1-18(31)33-21-11-13-28(2)20(16-21)9-10-23-24(28)12-14-29(3)25(23)15-19(17-30)26(29)27(32)34-22-7-5-4-6-8-22/h4-8,19-21,23-26H,9-16H2,1-3H3/t19-,20-,21-,23+,24-,25-,26+,28-,29-/m0/s1
InChIKeyCKQVIUDKSOCKIM-BTHJXYCMSA-N
MW479.69 g/mol
LogP6.65
Rot. Bonds3

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

[(3S,5S,8R,9S,10S,13S,14S,16R,17S)-16-cyano-10,13-dimethyl-17-phenylsulfanylcarbonyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 134916715) has the molecular formula C29H37NO3S and a molecular weight of 479.69 g/mol. Its IUPAC name is [(3S,5S,8R,9S,10S,13S,14S,16R,17S)-16-cyano-10,13-dimethyl-17-phenylsulfanylcarbonyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5S,8R,9S,10S,13S,14S,16R,17S)-16-cyano-10,13-dimethyl-17-phenylsulfanylcarbonyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID134916715
Molecular FormulaC29H37NO3S
Molecular Weight479.69 g/mol
Exact Mass479.25
IUPAC Name[(3S,5S,8R,9S,10S,13S,14S,16R,17S)-16-cyano-10,13-dimethyl-17-phenylsulfanylcarbonyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-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@H]3C[C@@H](C#N)[C@@H]2C(=O)Sc2ccccc2)C1
InChIInChI=1S/C29H37NO3S/c1-18(31)33-21-11-13-28(2)20(16-21)9-10-23-24(28)12-14-29(3)25(23)15-19(17-30)26(29)27(32)34-22-7-5-4-6-8-22/h4-8,19-21,23-26H,9-16H2,1-3H3/t19-,20-,21-,23+,24-,25-,26+,28-,29-/m0/s1
InChIKeyCKQVIUDKSOCKIM-BTHJXYCMSA-N
XLogP6.65
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.69
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3S,5S,8R,9S,10S,13S,14S,16R,17S)-16-cyano-10,13-dimethyl-17-phenylsulfanylcarbonyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-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,16R,17S)-16-cyano-10,13-dimethyl-17-phenylsulfanylcarbonyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,5S,8R,9S,10S,13S,14S,16R,17S)-16-cyano-10,13-dimethyl-17-phenylsulfanylcarbonyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 134916715) is [(3S,5S,8R,9S,10S,13S,14S,16R,17S)-16-cyano-10,13-dimethyl-17-phenylsulfanylcarbonyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,5S,8R,9S,10S,13S,14S,16R,17S)-16-cyano-10,13-dimethyl-17-phenylsulfanylcarbonyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,5S,8R,9S,10S,13S,14S,16R,17S)-16-cyano-10,13-dimethyl-17-phenylsulfanylcarbonyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-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@H]3C[C@@H](C#N)[C@@H]2C(=O)Sc2ccccc2)C1.
What is the InChIKey of [(3S,5S,8R,9S,10S,13S,14S,16R,17S)-16-cyano-10,13-dimethyl-17-phenylsulfanylcarbonyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is CKQVIUDKSOCKIM-BTHJXYCMSA-N. The full InChI is InChI=1S/C29H37NO3S/c1-18(31)33-21-11-13-28(2)20(16-21)9-10-23-24(28)12-14-29(3)25(23)15-19(17-30)26(29)27(32)34-22-7-5-4-6-8-22/h4-8,19-21,23-26H,9-16H2,1-3H3/t19-,20-,21-,23+,24-,25-,26+,28-,29-/m0/s1.
What are the key properties of [(3S,5S,8R,9S,10S,13S,14S,16R,17S)-16-cyano-10,13-dimethyl-17-phenylsulfanylcarbonyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(3S,5S,8R,9S,10S,13S,14S,16R,17S)-16-cyano-10,13-dimethyl-17-phenylsulfanylcarbonyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 479.69 g/mol, XLogP of 6.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,8R,9S,10S,13S,14S,16R,17S)-16-cyano-10,13-dimethyl-17-phenylsulfanylcarbonyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 134916715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).