3-[(3S,5S,8R,9S,10S,13R,14R,16S,17R)-3,14,16-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

C23H34O5 — CID 99564906

IUPAC3-[(3S,5S,8R,9S,10S,13R,14R,16S,17R)-3,14,16-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
SMILESC[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)[C@@H](O)C[C@@]12O
InChIInChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-16(21)6-8-22(2)20(13-9-19(26)28-12-13)18(25)11-23(17,22)27/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3/t14-,15-,16-,17+,18-,20-,21-,22+,23+/m0/s1
InChIKeyPVAMXWLZJKTXFW-DMSISKSVSA-N
MW390.52 g/mol
LogP2.58
Rot. Bonds1

About 3-[(3S,5S,8R,9S,10S,13R,14R,16S,17R)-3,14,16-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

3-[(3S,5S,8R,9S,10S,13R,14R,16S,17R)-3,14,16-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 (PubChem CID 99564906) has the molecular formula C23H34O5 and a molecular weight of 390.52 g/mol. Its IUPAC name is 3-[(3S,5S,8R,9S,10S,13R,14R,16S,17R)-3,14,16-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.

Molecular Properties

Compound Name3-[(3S,5S,8R,9S,10S,13R,14R,16S,17R)-3,14,16-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
PubChem CID99564906
Molecular FormulaC23H34O5
Molecular Weight390.52 g/mol
Exact Mass390.24
IUPAC Name3-[(3S,5S,8R,9S,10S,13R,14R,16S,17R)-3,14,16-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
SMILESC[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)[C@@H](O)C[C@@]12O
InChIInChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-16(21)6-8-22(2)20(13-9-19(26)28-12-13)18(25)11-23(17,22)27/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3/t14-,15-,16-,17+,18-,20-,21-,22+,23+/m0/s1
InChIKeyPVAMXWLZJKTXFW-DMSISKSVSA-N
XLogP2.58
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[(3S,5S,8R,9S,10S,13R,14R,16S,17R)-3,14,16-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 with MolForge

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Related Compounds

3-[(3S,5R,10S,13R,14S,16S)-3,14,16-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 70882271
3-[(3S,5S,8S,9R,10S,13R,14S,16R,17S)-3,14,16-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 124747095
3-[(3R,5S,8S,9R,10R,13R,14S,16R,17S)-3,14,16-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 1023655
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,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,5R,8R,9S,10S,13R,14S,16S,17R)-3,14-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-16-yl] 3-methylbutanoate
CID 15558365
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-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-[(2R,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2R,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14,16-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 124898301
3-[(10S,13R)-3-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14,16-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 44661593
3-[(3S,5S,8S,9R,10S,13R,14S,16R,17S)-3-[(2S,4R,5R,6R)-5-[(2R,4R,5R,6R)-5-[(2S,4S,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14,16-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 124917928
3-[(3R,5S,8R,9S,10S,13R,14R,16S,17R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14,16-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 99568630
[(3R,5R,8R,9S,10S,13R,14R,16R,17R)-16-acetyloxy-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] acetate
CID 99568674

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,5S,8R,9S,10S,13R,14R,16S,17R)-3,14,16-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?
The IUPAC name of 3-[(3S,5S,8R,9S,10S,13R,14R,16S,17R)-3,14,16-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 99564906) is 3-[(3S,5S,8R,9S,10S,13R,14R,16S,17R)-3,14,16-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.
What is the SMILES notation for 3-[(3S,5S,8R,9S,10S,13R,14R,16S,17R)-3,14,16-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?
The canonical SMILES for 3-[(3S,5S,8R,9S,10S,13R,14R,16S,17R)-3,14,16-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 is C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)[C@@H](O)C[C@@]12O.
What is the InChIKey of 3-[(3S,5S,8R,9S,10S,13R,14R,16S,17R)-3,14,16-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?
The InChIKey is PVAMXWLZJKTXFW-DMSISKSVSA-N. The full InChI is InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-16(21)6-8-22(2)20(13-9-19(26)28-12-13)18(25)11-23(17,22)27/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3/t14-,15-,16-,17+,18-,20-,21-,22+,23+/m0/s1.
What are the key properties of 3-[(3S,5S,8R,9S,10S,13R,14R,16S,17R)-3,14,16-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?
3-[(3S,5S,8R,9S,10S,13R,14R,16S,17R)-3,14,16-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 has a molecular weight of 390.52 g/mol, XLogP of 2.58, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,5S,8R,9S,10S,13R,14R,16S,17R)-3,14,16-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 is sourced from PubChem (CID 99564906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).