[2-[(8S,9S,10S,13S,14S,17R)-3-acetamido-11,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

C25H39NO6 — CID 69242369

IUPAC[2-[(8S,9S,10S,13S,14S,17R)-3-acetamido-11,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)NC1CC[C@@]2(C)C(CC[C@@H]3[C@@H]2C(O)C[C@@]2(C)[C@H]3CC[C@]2(O)C(=O)COC(C)=O)C1
InChIInChI=1S/C25H39NO6/c1-14(27)26-17-7-9-23(3)16(11-17)5-6-18-19-8-10-25(31,21(30)13-32-15(2)28)24(19,4)12-20(29)22(18)23/h16-20,22,29,31H,5-13H2,1-4H3,(H,26,27)/t16?,17?,18-,19-,20?,22+,23-,24-,25-/m0/s1
InChIKeyCCOSZVGJDYNPEZ-VPJYJXBDSA-N
MW449.59 g/mol
LogP2.37
Rot. Bonds4

About [2-[(8S,9S,10S,13S,14S,17R)-3-acetamido-11,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

[2-[(8S,9S,10S,13S,14S,17R)-3-acetamido-11,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (PubChem CID 69242369) has the molecular formula C25H39NO6 and a molecular weight of 449.59 g/mol. Its IUPAC name is [2-[(8S,9S,10S,13S,14S,17R)-3-acetamido-11,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(8S,9S,10S,13S,14S,17R)-3-acetamido-11,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
PubChem CID69242369
Molecular FormulaC25H39NO6
Molecular Weight449.59 g/mol
Exact Mass449.28
IUPAC Name[2-[(8S,9S,10S,13S,14S,17R)-3-acetamido-11,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)NC1CC[C@@]2(C)C(CC[C@@H]3[C@@H]2C(O)C[C@@]2(C)[C@H]3CC[C@]2(O)C(=O)COC(C)=O)C1
InChIInChI=1S/C25H39NO6/c1-14(27)26-17-7-9-23(3)16(11-17)5-6-18-19-8-10-25(31,21(30)13-32-15(2)28)24(19,4)12-20(29)22(18)23/h16-20,22,29,31H,5-13H2,1-4H3,(H,26,27)/t16?,17?,18-,19-,20?,22+,23-,24-,25-/m0/s1
InChIKeyCCOSZVGJDYNPEZ-VPJYJXBDSA-N
XLogP2.37
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.59
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [2-[(8S,9S,10S,13S,14S,17R)-3-acetamido-11,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate with MolForge

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Related Compounds

[2-[(10S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 51018110
[2-[(5R,8R,9R,10S,11S,13S,14R,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 162975850
2-hydroxy-1-[(3R,5S,8S,9R,10S,11S,13S,14S,17R)-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 134688051
2-hydroxy-1-[(3R,5R,8S,9R,10S,11S,13S,14S,17R)-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 129449681
[2-[(8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 13013956
[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 67413983
[(2S)-2-hydroxy-2-[(3R,5S,8S,9R,10S,11R,13R,14R,17R)-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 125030810
[2-[(8R,9S,10S,11S,13S,14R,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 51398077
[2-[(8S,9S,10R,13S,14S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 51358329
[2-[(8R,9R,10S,11S,13S,14R,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 11865456
[2-[(8S,9R,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 129009900
[2-[(6R,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 99568418

Frequently Asked Questions

What is the IUPAC name of [2-[(8S,9S,10S,13S,14S,17R)-3-acetamido-11,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(8S,9S,10S,13S,14S,17R)-3-acetamido-11,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (CID 69242369) is [2-[(8S,9S,10S,13S,14S,17R)-3-acetamido-11,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(8S,9S,10S,13S,14S,17R)-3-acetamido-11,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(8S,9S,10S,13S,14S,17R)-3-acetamido-11,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is CC(=O)NC1CC[C@@]2(C)C(CC[C@@H]3[C@@H]2C(O)C[C@@]2(C)[C@H]3CC[C@]2(O)C(=O)COC(C)=O)C1.
What is the InChIKey of [2-[(8S,9S,10S,13S,14S,17R)-3-acetamido-11,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The InChIKey is CCOSZVGJDYNPEZ-VPJYJXBDSA-N. The full InChI is InChI=1S/C25H39NO6/c1-14(27)26-17-7-9-23(3)16(11-17)5-6-18-19-8-10-25(31,21(30)13-32-15(2)28)24(19,4)12-20(29)22(18)23/h16-20,22,29,31H,5-13H2,1-4H3,(H,26,27)/t16?,17?,18-,19-,20?,22+,23-,24-,25-/m0/s1.
What are the key properties of [2-[(8S,9S,10S,13S,14S,17R)-3-acetamido-11,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
[2-[(8S,9S,10S,13S,14S,17R)-3-acetamido-11,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate has a molecular weight of 449.59 g/mol, XLogP of 2.37, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8S,9S,10S,13S,14S,17R)-3-acetamido-11,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 69242369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).