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

C25H36O6 — CID 162929700

IUPAC[(3S,5S,8R,9S,10R,13R,14S,17S)-3,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate
SMILESCC(=O)OC[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@]12O
InChIInChI=1S/C25H36O6/c1-15(26)31-14-24-9-5-18(27)12-17(24)3-4-21-20(24)6-8-23(2)19(7-10-25(21,23)29)16-11-22(28)30-13-16/h11,17-21,27,29H,3-10,12-14H2,1-2H3/t17-,18-,19-,20-,21+,23+,24+,25-/m0/s1
InChIKeyBMTLRDYVZOBQND-GGZHOOHDSA-N
MW432.56 g/mol
LogP3.15
Rot. Bonds3

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

[(3S,5S,8R,9S,10R,13R,14S,17S)-3,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate (PubChem CID 162929700) has the molecular formula C25H36O6 and a molecular weight of 432.56 g/mol. Its IUPAC name is [(3S,5S,8R,9S,10R,13R,14S,17S)-3,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,5S,8R,9S,10R,13R,14S,17S)-3,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate
PubChem CID162929700
Molecular FormulaC25H36O6
Molecular Weight432.56 g/mol
Exact Mass432.25
IUPAC Name[(3S,5S,8R,9S,10R,13R,14S,17S)-3,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate
SMILESCC(=O)OC[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@]12O
InChIInChI=1S/C25H36O6/c1-15(26)31-14-24-9-5-18(27)12-17(24)3-4-21-20(24)6-8-23(2)19(7-10-25(21,23)29)16-11-22(28)30-13-16/h11,17-21,27,29H,3-10,12-14H2,1-2H3/t17-,18-,19-,20-,21+,23+,24+,25-/m0/s1
InChIKeyBMTLRDYVZOBQND-GGZHOOHDSA-N
XLogP3.15
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-[(3S,10S,13R,14S)-3,14-dihydroxy-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 5315154
(3S,5S,10R,13R,14S,17R)-3,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
CID 10095
3-[(3S,5S,8R,9R,10S,13R,14S,17R)-3,5,10,14-tetrahydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 11875940
3-[(3S,5S,8R,9S,10R,13R,14S,16R,17R)-3,14,16-trihydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 177439040
3-[(3S,10S,13R,14R,17S)-3-hydroxy-10,13,14-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 90049746
3-[(3R,5S,8R,9S,10S,13R,14R,17R)-3,14-dihydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 99601351
2-amino-N-[(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]-N-methylacetamide
CID 118872967
3-(3,7,14-trihydroxy-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 608594
3-[(8R,9S,10R,13R,14R,17R)-3,5,14-trihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 146262777
[(3S,5S,8R,9S,10S,13R,14R,17S)-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] 2-bromoacetate
CID 129448527
[(3S,5S,8R,9S,10S,13R,14S,17S)-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] 2-bromoacetate
CID 129448526
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-(3-aminopropoxy)-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 70092552

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,8R,9S,10R,13R,14S,17S)-3,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate?
The IUPAC name of [(3S,5S,8R,9S,10R,13R,14S,17S)-3,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate (CID 162929700) is [(3S,5S,8R,9S,10R,13R,14S,17S)-3,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate.
What is the SMILES notation for [(3S,5S,8R,9S,10R,13R,14S,17S)-3,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate?
The canonical SMILES for [(3S,5S,8R,9S,10R,13R,14S,17S)-3,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate is CC(=O)OC[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@]12O.
What is the InChIKey of [(3S,5S,8R,9S,10R,13R,14S,17S)-3,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate?
The InChIKey is BMTLRDYVZOBQND-GGZHOOHDSA-N. The full InChI is InChI=1S/C25H36O6/c1-15(26)31-14-24-9-5-18(27)12-17(24)3-4-21-20(24)6-8-23(2)19(7-10-25(21,23)29)16-11-22(28)30-13-16/h11,17-21,27,29H,3-10,12-14H2,1-2H3/t17-,18-,19-,20-,21+,23+,24+,25-/m0/s1.
What are the key properties of [(3S,5S,8R,9S,10R,13R,14S,17S)-3,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate?
[(3S,5S,8R,9S,10R,13R,14S,17S)-3,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate has a molecular weight of 432.56 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,8R,9S,10R,13R,14S,17S)-3,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate is sourced from PubChem (CID 162929700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).