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

C23H34O6 — CID 68518736

IUPAC3-[(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
SMILESC[C@]12CC[C@H]3[C@@H](CCC4CC(O)(O)C(O)(O)C[C@@]43C)[C@@H]1CC[C@@H]2C1=CC(=O)OC1
InChIInChI=1S/C23H34O6/c1-20-8-7-18-15(17(20)6-5-16(20)13-9-19(24)29-11-13)4-3-14-10-22(25,26)23(27,28)12-21(14,18)2/h9,14-18,25-28H,3-8,10-12H2,1-2H3/t14?,15-,16+,17-,18-,20+,21-/m0/s1
InChIKeyGFVVAWQQVCNYBY-RCCFCTDXSA-N
MW406.52 g/mol
LogP2.10
Rot. Bonds1

About 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

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 (PubChem CID 68518736) has the molecular formula C23H34O6 and a molecular weight of 406.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID68518736
Molecular FormulaC23H34O6
Molecular Weight406.52 g/mol
Exact Mass406.24
IUPAC Name3-[(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
SMILESC[C@]12CC[C@H]3[C@@H](CCC4CC(O)(O)C(O)(O)C[C@@]43C)[C@@H]1CC[C@@H]2C1=CC(=O)OC1
InChIInChI=1S/C23H34O6/c1-20-8-7-18-15(17(20)6-5-16(20)13-9-19(24)29-11-13)4-3-14-10-22(25,26)23(27,28)12-21(14,18)2/h9,14-18,25-28H,3-8,10-12H2,1-2H3/t14?,15-,16+,17-,18-,20+,21-/m0/s1
InChIKeyGFVVAWQQVCNYBY-RCCFCTDXSA-N
XLogP2.10
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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-[(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,8S,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 70627194
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
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
[(3R,5R,8R,9S,10S,13S,14S,16S,17S)-3,16-dihydroxy-10,13-dimethyl-3-nitrooxy-17-(5-oxo-2H-furan-3-yl)-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] nitrate
CID 54033544
[(3S,8S,9S,10R,13S,14R,17S)-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 70627603
[(3S,5R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-12-oxo-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 13091675
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
(4R)-4-[(8R,9S,10S,13R,14S,17R)-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]pentanoic acid
CID 67052817
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-[7-[4-[4-[4,5-dihydroxy-3-(hydroxymethyl)-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-18-hydroxy-10,14-dimethyl-15-tetracyclo[12.3.1.02,11.05,10]octadecanyl]-2H-furan-5-one
CID 123229982

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@]12CC[C@H]3[C@@H](CCC4CC(O)(O)C(O)(O)C[C@@]43C)[C@@H]1CC[C@@H]2C1=CC(=O)OC1.
What is the InChIKey of 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?
The InChIKey is GFVVAWQQVCNYBY-RCCFCTDXSA-N. The full InChI is InChI=1S/C23H34O6/c1-20-8-7-18-15(17(20)6-5-16(20)13-9-19(24)29-11-13)4-3-14-10-22(25,26)23(27,28)12-21(14,18)2/h9,14-18,25-28H,3-8,10-12H2,1-2H3/t14?,15-,16+,17-,18-,20+,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 406.52 g/mol, XLogP of 2.10, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68518736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).