(2R)-4-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-13-methyl-11-methylidene-3-oxo-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpent-4-enoic acid

C25H34O4 — CID 57323533

IUPAC(2R)-4-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-13-methyl-11-methylidene-3-oxo-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpent-4-enoic acid
SMILESC=C1C[C@@]2(C)[C@@H](CC[C@@]2(O)C(=C)C[C@@H](C)C(=O)O)[C@@H]2CCC3=CC(=O)CC[C@@H]3[C@@H]12
InChIInChI=1S/C25H34O4/c1-14(23(27)28)11-16(3)25(29)10-9-21-20-7-5-17-12-18(26)6-8-19(17)22(20)15(2)13-24(21,25)4/h12,14,19-22,29H,2-3,5-11,13H2,1,4H3,(H,27,28)/t14-,19+,20+,21+,22-,24+,25-/m1/s1
InChIKeySDSYXIORKHHRLS-DLULJHKVSA-N
MW398.54 g/mol
LogP4.69
Rot. Bonds4

About (2R)-4-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-13-methyl-11-methylidene-3-oxo-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpent-4-enoic acid

(2R)-4-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-13-methyl-11-methylidene-3-oxo-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpent-4-enoic acid (PubChem CID 57323533) has the molecular formula C25H34O4 and a molecular weight of 398.54 g/mol. Its IUPAC name is (2R)-4-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-13-methyl-11-methylidene-3-oxo-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpent-4-enoic acid.

Molecular Properties

Compound Name(2R)-4-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-13-methyl-11-methylidene-3-oxo-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpent-4-enoic acid
PubChem CID57323533
Molecular FormulaC25H34O4
Molecular Weight398.54 g/mol
Exact Mass398.25
IUPAC Name(2R)-4-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-13-methyl-11-methylidene-3-oxo-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpent-4-enoic acid
SMILESC=C1C[C@@]2(C)[C@@H](CC[C@@]2(O)C(=C)C[C@@H](C)C(=O)O)[C@@H]2CCC3=CC(=O)CC[C@@H]3[C@@H]12
InChIInChI=1S/C25H34O4/c1-14(23(27)28)11-16(3)25(29)10-9-21-20-7-5-17-12-18(26)6-8-19(17)22(20)15(2)13-24(21,25)4/h12,14,19-22,29H,2-3,5-11,13H2,1,4H3,(H,27,28)/t14-,19+,20+,21+,22-,24+,25-/m1/s1
InChIKeySDSYXIORKHHRLS-DLULJHKVSA-N
XLogP4.69
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R)-4-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-13-methyl-11-methylidene-3-oxo-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpent-4-enoic acid with MolForge

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Related Compounds

(2R)-4-[(8'S,9'S,10'R,13'S,14'S,17'R)-17'-hydroxy-13'-methyl-11'-methylidenespiro[1,3-dioxolane-2,3'-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]-2-methylpent-4-enoic acid
CID 70210137
(8S,9S,10R,13S,14S,17S)-13,17-diethyl-17-hydroxy-11-methylidene-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 69277877
(8S,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-11-methylidene-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;methane
CID 24821211
(8R,9S,10R,13S,14R,17R)-17-acetyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124903834
17-ethynyl-17-hydroxy-13-methyl-11-methylidene-2,6,7,8,9,10,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 18000936
[(8S,9S,10R,13S,14S,17S)-17-(2-chloroethynyl)-13-ethyl-11-methylidene-3-oxo-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 70563070
(8R,9S,10R,13S,14S,17R)-17-[(2R)-but-3-en-2-yl]-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 56840829
(8R,9S,10R,13S,14S,17S)-17-ethyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 5858
(17R)-17-ethyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 6432525
[2-[(8S,9S,11S,13S,14S,17R)-11,17-dihydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-chloroacetate
CID 59118973
[(10R,13S,17R)-13-ethyl-17-ethynyl-11-methylidene-3-oxo-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] tridecanoate
CID 10098197
ethene;(17S)-13-ethyl-17-hydroxy-17-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 142561507

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-13-methyl-11-methylidene-3-oxo-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpent-4-enoic acid?
The IUPAC name of (2R)-4-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-13-methyl-11-methylidene-3-oxo-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpent-4-enoic acid (CID 57323533) is (2R)-4-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-13-methyl-11-methylidene-3-oxo-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpent-4-enoic acid.
What is the SMILES notation for (2R)-4-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-13-methyl-11-methylidene-3-oxo-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpent-4-enoic acid?
The canonical SMILES for (2R)-4-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-13-methyl-11-methylidene-3-oxo-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpent-4-enoic acid is C=C1C[C@@]2(C)[C@@H](CC[C@@]2(O)C(=C)C[C@@H](C)C(=O)O)[C@@H]2CCC3=CC(=O)CC[C@@H]3[C@@H]12.
What is the InChIKey of (2R)-4-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-13-methyl-11-methylidene-3-oxo-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpent-4-enoic acid?
The InChIKey is SDSYXIORKHHRLS-DLULJHKVSA-N. The full InChI is InChI=1S/C25H34O4/c1-14(23(27)28)11-16(3)25(29)10-9-21-20-7-5-17-12-18(26)6-8-19(17)22(20)15(2)13-24(21,25)4/h12,14,19-22,29H,2-3,5-11,13H2,1,4H3,(H,27,28)/t14-,19+,20+,21+,22-,24+,25-/m1/s1.
What are the key properties of (2R)-4-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-13-methyl-11-methylidene-3-oxo-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpent-4-enoic acid?
(2R)-4-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-13-methyl-11-methylidene-3-oxo-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpent-4-enoic acid has a molecular weight of 398.54 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-13-methyl-11-methylidene-3-oxo-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpent-4-enoic acid is sourced from PubChem (CID 57323533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).