3-[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(2-morpholin-4-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

C29H45NO3S — CID 70052506

IUPAC3-[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(2-morpholin-4-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](SCCN3CCOCC3)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/C29H45NO3S/c1-28-9-7-22(34-16-13-30-11-14-32-15-12-30)18-21(28)3-4-23-25-6-5-24(20-17-27(31)33-19-20)29(25,2)10-8-26(23)28/h17,21-26H,3-16,18-19H2,1-2H3/t21-,22-,23-,24+,25-,26-,28-,29+/m0/s1
InChIKeyNIZBNELVBAPUMH-CNVOLMPYSA-N
MW487.75 g/mol
LogP5.56
Rot. Bonds5

About 3-[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(2-morpholin-4-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-morpholin-4-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 70052506) has the molecular formula C29H45NO3S and a molecular weight of 487.75 g/mol. Its IUPAC name is 3-[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(2-morpholin-4-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-morpholin-4-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 CID70052506
Molecular FormulaC29H45NO3S
Molecular Weight487.75 g/mol
Exact Mass487.31
IUPAC Name3-[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(2-morpholin-4-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](SCCN3CCOCC3)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/C29H45NO3S/c1-28-9-7-22(34-16-13-30-11-14-32-15-12-30)18-21(28)3-4-23-25-6-5-24(20-17-27(31)33-19-20)29(25,2)10-8-26(23)28/h17,21-26H,3-16,18-19H2,1-2H3/t21-,22-,23-,24+,25-,26-,28-,29+/m0/s1
InChIKeyNIZBNELVBAPUMH-CNVOLMPYSA-N
XLogP5.56
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.75
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(2-morpholin-4-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
3-[(3S,5R,8R,9S,10S,13S,14S,17S)-3-(2-hydroxy-3-pyrrolidin-1-ylpropyl)sulfanyl-10,13-dimethyl-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 70050711
3-[(3S,5R,8R,9S,10S,13S,14R,17S)-3-hydroxy-10,13-dimethyl-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 70044206
3-[(8R,9S,10S,13S,14S,17S)-2,2,3,3-tetrahydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 68518736
3-[(3S,5R,10S,13R,14S,17R)-3-(3-aminopropylsulfanyl)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 10433763
1-[(3R,5R,8R,9R,10R,12R,13R,14R,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-1-methyl-3-(2-morpholin-4-ylethyl)urea
CID 146468708
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[3-[(3-amino-2-hydroxypropyl)amino]propylsulfanyl]-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 70043493
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(E)-4-aminobut-2-enyl]sulfanyl-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 22858071
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-(4-aminobut-2-ynylsulfanyl)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 70046199
[14-hydroxy-10,13-dimethyl-3-[(2-morpholin-4-ylacetyl)amino]-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 118872488
3-[(1S,2S,5S,7R,10R,11S,13S,14S,15S)-5,11,13-trihydroxy-2,15-dimethyl-14-tricyclo[8.7.0.02,7]heptadecanyl]-2H-furan-5-one
CID 129118366
1-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-(2-pyrrolidin-1-ylethyl)urea
CID 90010049

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(2-morpholin-4-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-morpholin-4-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 70052506) is 3-[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(2-morpholin-4-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-morpholin-4-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-morpholin-4-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](SCCN3CCOCC3)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-morpholin-4-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 NIZBNELVBAPUMH-CNVOLMPYSA-N. The full InChI is InChI=1S/C29H45NO3S/c1-28-9-7-22(34-16-13-30-11-14-32-15-12-30)18-21(28)3-4-23-25-6-5-24(20-17-27(31)33-19-20)29(25,2)10-8-26(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-morpholin-4-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-morpholin-4-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 487.75 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 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-morpholin-4-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 70052506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).