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

C29H45NO2S — CID 70050854

IUPAC3-[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethylsulfanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SMILESC[C@]12CC[C@H](SCCN3CCCC3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@H]12
InChIInChI=1S/C29H45NO2S/c1-28-11-9-22(33-16-15-30-13-3-4-14-30)18-21(28)5-6-23-25-8-7-24(20-17-27(31)32-19-20)29(25,2)12-10-26(23)28/h17,21-26H,3-16,18-19H2,1-2H3/t21-,22-,23-,24+,25-,26-,28-,29+/m0/s1
InChIKeyRFGOLICDJAXZFJ-CNVOLMPYSA-N
MW471.75 g/mol
LogP6.33
Rot. Bonds5

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

3-[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethylsulfanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (PubChem CID 70050854) has the molecular formula C29H45NO2S and a molecular weight of 471.75 g/mol. Its IUPAC name is 3-[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethylsulfanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.

Molecular Properties

Compound Name3-[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethylsulfanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
PubChem CID70050854
Molecular FormulaC29H45NO2S
Molecular Weight471.75 g/mol
Exact Mass471.32
IUPAC Name3-[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethylsulfanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SMILESC[C@]12CC[C@H](SCCN3CCCC3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@H]12
InChIInChI=1S/C29H45NO2S/c1-28-11-9-22(33-16-15-30-13-3-4-14-30)18-21(28)5-6-23-25-8-7-24(20-17-27(31)32-19-20)29(25,2)12-10-26(23)28/h17,21-26H,3-16,18-19H2,1-2H3/t21-,22-,23-,24+,25-,26-,28-,29+/m0/s1
InChIKeyRFGOLICDJAXZFJ-CNVOLMPYSA-N
XLogP6.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.75
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethylsulfanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethylsulfanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?
The IUPAC name of 3-[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethylsulfanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (CID 70050854) is 3-[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethylsulfanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.
What is the SMILES notation for 3-[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethylsulfanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?
The canonical SMILES for 3-[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethylsulfanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is C[C@]12CC[C@H](SCCN3CCCC3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@H]12.
What is the InChIKey of 3-[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethylsulfanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?
The InChIKey is RFGOLICDJAXZFJ-CNVOLMPYSA-N. The full InChI is InChI=1S/C29H45NO2S/c1-28-11-9-22(33-16-15-30-13-3-4-14-30)18-21(28)5-6-23-25-8-7-24(20-17-27(31)32-19-20)29(25,2)12-10-26(23)28/h17,21-26H,3-16,18-19H2,1-2H3/t21-,22-,23-,24+,25-,26-,28-,29+/m0/s1.
What are the key properties of 3-[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethylsulfanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?
3-[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethylsulfanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one has a molecular weight of 471.75 g/mol, XLogP of 6.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethylsulfanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is sourced from PubChem (CID 70050854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).